suppmat913. 122KB Jun 05 2011 09:30:53 PM
Table 7.
Structural Differences Between MM3 and Ab
Initio
Results for Molecule 1
H7
H4
H6
B1
N2
H3
H8
H5
Bond Lengths (in Å)
Atom A
1
1
1
1
2
2
2
Atom B
2
3
4
5
6
7
8
MM3 Ab
1.633
1.211
1.211
1.211
1.021
1.021
1.021
Initio
1.664
1.211
1.211
1.211
1.021
1.021
1.021
Difference
-0.031
0.000
0.000
0.000
0.000
0.000
0.000
0.012
RMS
Bond Angles (in degrees)
Atom A
Atom B
Atom C
2
2
2
3
3
4
1
1
1
6
6
7
1
1
1
1
1
1
2
2
2
2
2
2
3
4
5
4
5
5
6
7
8
7
8
8
MM3 Ab
Initio
105.4
105.4
105.4
113.2
113.2
113.2
111.4
111.4
111.4
107.4
107.4
107.4
104.7
104.7
104.7
113.8
113.8
113.8
111.2
111.2
111.2
107.7
107.7
107.7
RMS
Difference
0.7
0.7
0.7
-0.6
-0.6
-0.6
0.2
0.2
0.2
-0.3
-0.3
-0.3
0.5
Table 8.
Structural Differences Between MM3 and Ab
Initio
Results for Molecule 2
H10
H11
H6
H9
C3
H5
B1
N2
H8
H4
H7
Bond Lengths (in Å)
Atom A
1
2
1
1
1
2
2
Atom B
2
3
4
5
6
7
8
3
3
3
9
10
11
MM3 Ab
1.637
1.476
1.212
1.211
1.211
1.023
1.023
Initio
1.090
1.089
1.089
1.647
1.481
1.214
1.213
1.213
1.022
1.022
Difference
-0.010
-0.005
-0.002
-0.002
-0.002
0.001
0.001
-0.003
1.093
1.090
1.090
-0.001
-0.001
0.004
RMS
Bond Angles (in degrees)
Atom A
2
2
2
4
4
5
1
1
1
3
3
7
Atom B
1
1
1
1
1
1
2
2
2
2
2
2
Atom C
4
5
6
5
6
6
3
7
8
7
8
8
2
2
2
9
9
10
3
3
3
3
3
3
9
10
11
10
11
11
MM3 Ab
105.3
105.8
105.8
112.9
112.9
113.3
112.6
109.5
109.5
109.4
109.4
106.2
Initio
109.3
109.3
109.3
109.6
109.6
109.8
104.9
105.0
105.0
113.5
113.5
113.7
114.3
108.3
108.3
109.8
109.8
106.1
111.6
107.9
107.9
110.3
110.3
108.8
RMS
Difference
0.4
0.8
0.8
-0.6
-0.6
-0.4
-1.7
1.2
1.2
-0.4
-0.4
0.1
-2.3
1.4
1.4
-0.7
-0.7
1.0
1.1
Table 9.
Structural Differences Between MM3 and Ab
Initio
Results for Molecule 3
H10
H11
H7
H6
B1
N2
H13
Bond Lengths (in Å)
Atom B
2
3
4
5
6
7
8
3
3
3
4
4
4
9
10
11
12
13
14
H8
C4
H5
Atom A
1
2
2
1
1
1
2
H9
C3
H12
H14
MM3 Ab
1.642
1.480
1.480
1.211
1.211
1.211
1.024
Initio
1.089
1.089
1.089
1.089
1.089
1.089
1.095
1.090
1.091
1.095
1.091
1.090
RMS
continued
1.642
1.481
1.481
1.214
1.215
1.214
1.024
Difference
0.000
-0.001
-0.001
-0.003
-0.004
-0.003
0.000
-0.006
-0.001
-0.002
-0.006
-0.002
-0.001
0.003
Table 9 (Continued)
Bond Angles (in degrees)
Atom A
2
2
2
5
5
6
1
1
1
3
3
4
2
2
2
Atom B
1
1
1
1
1
1
2
2
2
2
2
2
3
3
3
Atom C
5
6
7
6
7
7
3
4
8
4
8
8
9
10
11
9
9
10
2
2
2
12
12
13
3
3
3
4
4
4
4
4
4
10
11
11
12
13
14
13
14
14
MM3 Ab
105.8
106.1
105.8
112.9
112.5
112.9
111.1
111.1
107.8
111.0
107.8
107.8
109.6
109.3
109.5
Initio
109.2
109.7
109.5
109.6
109.5
109.3
109.7
109.2
109.5
105.3
105.1
105.3
113.5
113.2
113.5
112.1
112.1
105.5
111.1
107.9
107.9
110.9
108.6
107.8
110.5
110.0
109.0
110.9
107.8
108.6
110.0
110.5
109.0
RMS
Difference
0.5
1.0
0.5
-0.6
-0.7
-0.6
-1.0
-1.0
2.3
-0.1
-0.1
-0.1
-1.3
0.7
1.7
-1.3
-0.3
0.5
-1.3
1.7
0.7
-0.3
-1.3
0.5
1.0
Table 10.
Structural Differences Between MM3 and Ab
Initio
Results for Molecule 4
H9
H11
H7
H8
B1
C3
H10
H16
N2
C5
H13
H6
Bond Lengths (in Å)
Atom A
1
2
2
2
1
1
1
Atom B
2
3
4
5
6
7
8
3
3
3
4
4
4
5
5
5
9
10
11
12
13
14
15
16
17
H15
H14
C4
H17
H12
MM3 Ab
1.649
1.484
1.484
1.484
1.211
1.211
1.211
Initio
1.089
1.089
1.089
1.089
1.089
1.089
1.089
1.089
1.089
1.096
1.091
1.091
1.096
1.091
1.091
1.096
1.091
1.091
RMS
continued
1.648
1.484
1.484
1.484
1.214
1.214
1.214
Difference
0.001
0.000
0.000
0.000
-0.003
-0.003
-0.003
-0.007
-0.002
-0.002
-0.007
-0.002
-0.002
-0.007
-0.002
-0.002
0.004
Table 10 (Continued)
Bond Angles (in degrees)
Atom A
2
2
2
6
6
7
1
1
1
3
3
4
2
2
2
9
9
10
2
Atom B
1
1
1
1
1
1
2
2
2
2
2
2
3
3
3
3
3
3
4
Atom C
6
7
8
7
8
8
3
4
5
4
5
5
9
10
11
10
11
11
12
2
2
12
12
13
2
2
2
15
15
16
4
4
4
4
4
5
5
5
5
5
5
13
14
13
14
14
15
16
17
16
17
17
MM3 Ab
106.3
106.3
106.3
112.5
112.5
112.5
109.5
109.5
109.5
109.4
109.4
109.4
109.9
109.6
109.6
109.3
109.3
109.1
109.9
Initio
109.6
109.6
109.3
109.3
109.1
109.9
109.6
109.6
109.3
109.3
109.1
105.4
105.4
105.4
113.2
113.2
113.2
109.7
109.7
109.7
109.2
109.2
109.2
110.2
108.6
108.6
110.2
110.2
109.1
110.2
108.5
108.6
110.2
110.2
109.1
110.2
108.6
108.6
110.2
110.2
109.1
RMS
Difference
0.9
0.9
0.9
-0.7
-0.7
-0.7
-0.2
-0.2
-0.2
0.2
0.2
0.2
-0.3
1.0
1.0
-0.9
-0.9
0.0
-0.3
1.1
1.0
-0.9
-0.9
0.0
-0.3
1.0
1.0
-0.9
-0.9
0.0
0.7
Table 11.
Structural Differences Between MM3 and Ab
Initio
Results for Molecule 5
H11
O5
O4
H10
C3
H9
B1
Bond Lengths (in Å)
Atom A
1
1
3
3
1
1
2
2
2
Atom B
2
3
4
5
6
7
8
9
10
5
11
H7
N2
H8
H6
MM3 Ab
1.625
1.614
1.214
1.356
1.211
1.211
1.021
1.021
1.030
Initio
0.954
1.633
1.610
1.242
1.361
1.208
1.206
1.021
1.022
1.027
Difference
-0.008
0.004
-0.028
-0.005
0.003
0.005
0.000
-0.001
0.003
-0.029
0.013
0.983
RMS
Bond Angles (in degrees)
Atom A
2
2
2
3
3
6
1
1
1
8
8
9
Atom B
1
1
1
1
1
1
2
2
2
2
2
2
Atom C
3
6
7
6
7
7
8
9
10
9
10
10
1
1
4
3
3
3
3
5
4
5
5
11
MM3 Ab
102.4
108.0
108.0
111.7
111.7
114.2
112.8
112.8
107.5
108.2
107.7
107.7
Initio
126.9
114.0
119.1
107.5
101.9
107.1
108.5
111.0
113.7
113.9
112.8
111.8
107.8
108.0
109.7
106.5
124.4
115.9
119.7
106.3
RMS
Difference
0.5
0.9
-0.5
0.7
-2.0
0.3
0.0
1.0
-0.3
0.2
-2.0
1.2
2.5
-1.9
-0.6
1.2
1.2
Table 12.
Structural Differences Between MM3 and Ab
Initio
Results for Molecule 6
H11
O5
H14
O4
H9
C3
C6
B1
H12
N2
H13
H7
H10
H8
Bond Lengths (in Å)
Atom A
1
1
3
Atom B
2
3
4
3
2
1
1
2
2
4
6
6
6
5
6
7
8
9
10
11
12
13
14
MM3 Ab
1.633
1.611
1.356
Initio
1.212
1.478
1.210
1.212
1.026
1.022
0.954
1.090
1.089
1.088
1.242
1.485
1.207
1.210
1.028
1.022
0.983
1.093
1.090
1.089
RMS
continued
1.623
1.611
1.362
Difference
0.010
0.000
-0.006
-0.030
-0.007
0.003
0.002
-0.002
0.000
-0.029
-0.003
-0.001
-0.001
0.012
Table 12 (Continued)
Bond Angles (in degrees)
MM3 Ab
104.2
108.4
106.7
112.6
110.7
113.5
113.5
106.4
111.2
107.3
110.6
107.4
114.1
Initio
Atom A
2
2
2
3
3
7
1
1
1
6
6
9
1
Atom B
1
1
1
1
1
1
2
2
2
2
2
2
3
Atom C
3
7
8
7
8
8
6
9
10
9
10
10
4
1
4
3
2
2
3
3
4
6
6
5
5
11
12
13
126.6
119.2
107.6
109.2
109.1
124.3
119.7
106.3
110.9
108.4
2.3
2
12
12
13
6
6
6
6
14
13
14
14
110.1
109.4
109.5
109.6
107.8
110.4
109.8
109.6
2.3
RMS
102.5
108.4
107.3
113.9
110.5
113.4
114.8
105.5
109.9
108.5
110.0
107.8
116.0
Difference
1.7
0.0
-0.6
-1.3
0.2
0.1
-1.3
0.9
1.3
-1.2
0.6
-0.4
-1.9
-0.5
1.3
-1.7
0.7
-1.0
-0.3
0.0
1.2
Table 13.
Structural Differences Between MM3 and Ab
Initio
Results for Molecule 7
H9
O5
O4
H17
H14
C3
B1
N2
H12
C7
H16
H8
C6
H13
H10
H15
H11
Bond Lengths (in Å)
MM3 Ab
1.643
1.611
1.355
Initio
Atom A
1
1
3
Atom B
2
3
4
3
2
2
1
5
6
7
8
1.212
1.480
1.483
1.210
1.242
1.481
1.485
1.208
-0.030
4
6
6
6
7
7
7
1
2
9
10
11
12
13
14
15
16
17
0.954
1.089
1.089
1.089
1.087
1.089
1.089
1.211
1.026
0.984
1.094
1.092
1.090
1.094
1.090
1.091
1.211
1.029
-0.030
RMS
continued
1.621
1.611
1.362
Difference
0.022
0.000
-0.007
-0.001
-0.002
0.002
-0.005
-0.003
-0.001
-0.007
-0.001
-0.002
0.000
-0.003
0.012
Table 13 (Continued)
Bond Angles (in degrees)
Atom A
Atom B
Atom C
MM3 Ab Initio
2
2
2
1
1
1
3
8
16
105.5
108.0
107.1
103.2
108.2
107.5
3
3
8
1
1
1
6
6
7
1
1
4
3
2
2
2
10
10
11
2
2
2
13
13
14
1
1
1
2
2
2
2
2
2
3
3
3
4
6
6
6
6
6
6
7
7
7
7
7
7
8
16
16
6
7
17
7
17
17
4
5
5
9
10
11
12
11
12
12
13
14
15
14
15
15
112.0
110.5
113.3
110.9
112.0
106.7
109.8
110.3
107.1
114.2
126.4
119.2
107.7
109.6
109.6
109.2
109.8
109.1
109.5
110.3
109.5
109.5
109.2
108.8
109.5
114.5
109.7
113.1
112.6
112.3
104.0
111.2
109.6
106.6
115.9
124.4
119.6
106.2
110.4
108.3
108.8
109.9
110.4
109.1
110.3
108.6
108.2
109.8
110.1
109.8
RMS
Difference
2.3
-0.2
-0.4
-2.5
0.8
0.2
-1.7
-0.3
2.7
-1.4
0.7
0.5
-1.7
2.0
-0.4
1.5
-0.8
1.3
0.4
-0.1
-1.3
0.4
0.0
0.9
1.3
-0.6
-1.3
-0.3
1.2
Table 14.
Structural Differences Between MM3 and Ab
Initio
Results for Molecule 8
H11
O4
H18 H16
O5
C3
H20
H17
B1
N2
C8C7
H19
H15
C6
H12
H9
H10
H14
H13
Bond Lengths (in Å)
MM3 Ab
1.659
1.611
1.356
Initio
Atom A
1
1
3
Atom B
2
3
4
3
2
2
2
1
1
5
6
7
8
9
10
1.210
1.486
1.485
1.485
1.212
1.212
1.239
1.488
1.490
1.490
1.211
1.211
0.0
4
6
6
6
7
7
7
8
8
8
11
12
13
14
15
16
17
18
19
20
0.954
1.089
1.089
1.089
1.089
1.087
1.089
1.089
1.087
1.089
0.983
1.095
1.091
1.091
1.095
1.089
1.091
1.089
1.096
1.091
0.0
RMS
continued
1.630
1.613
1.370
Difference
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
Table 14 (Continued)
Bond Angles (in degrees)
Atom A
Atom B
Atom C
MM3 Ab Initio
2
2
2
3
3
9
1
1
1
6
6
7
1
1
4
3
2
2
2
12
12
13
2
2
2
15
15
16
2
2
2
18
18
19
1
1
1
1
1
1
2
2
2
2
2
2
3
3
3
4
6
6
6
6
6
6
7
7
7
7
7
7
8
8
8
8
8
8
3
9
10
9
10
10
6
7
8
7
8
8
4
5
5
11
12
13
14
13
14
14
15
16
17
16
17
17
18
19
20
19
20
20
113.6
106.0
106.0
109.8
109.8
111.5
108.1
110.9
110.9
108.4
108.4
110.0
113.5
127.7
118.7
107.7
110.1
109.6
109.6
109.2
109.2
109.0
109.8
110.2
109.6
108.8
109.3
109.1
109.6
110.2
109.8
109.1
109.3
108.8
110.5
106.2
106.2
110.6
110.6
112.4
107.5
111.3
111.3
108.6
108.6
109.4
111.8
129.2
119.0
105.8
109.6
108.8
108.8
110.2
110.2
109.3
109.5
108.6
108.3
110.4
110.0
110.0
108.6
109.5
108.3
110.4
110.0
110.0
RMS
Difference
3.1
-0.2
-0.2
-0.8
-0.8
-0.9
0.6
-0.4
-0.4
-0.2
-0.2
0.6
1.7
-1.5
-0.3
1.9
0.5
0.8
0.8
-1.0
-1.0
-0.3
0.3
1.6
1.3
-1.6
-0.7
-0.9
1.0
0.7
1.5
-1.3
-0.7
-1.2
1.1
Table 15.
Structural Differences Between MM3 and Ab
Initio
Results for Molecule 9
N4
H8
C3
H9
B1
Bond Lengths (in Å)H6
Atom A
1
1
Atom B
2
3
3
1
1
2
2
2
4
5
6
7
8
9
N2
H7
H5
MM3 Ab Initio
1.627
1.645
1.580
1.581
1.157
1.211
1.211
1.021
1.022
1.022
Difference
-0.018
-0.001
-0.028
1.185
1.205
1.205
1.022
1.023
1.023
0.006
0.006
-0.001
-0.001
-0.001
0.012
RMS
Bond Angles (in degrees)
Atom A
Atom B
Atom C
2
2
2
3
3
5
1
1
1
7
7
8
1
1
1
1
1
1
1
2
2
2
2
2
2
3
3
5
6
5
6
6
7
8
9
8
9
9
4
MM3 Ab
Initio
102.8
106.4
106.4
113.0
113.0
114.2
111.2
112.3
112.3
106.8
106.8
107.1
176.1
103.8
106.1
106.1
112.8
112.8
114.2
110.7
111.5
111.5
107.8
107.8
107.4
175.9
RMS
Difference
-1.0
0.3
0.3
0.2
0.2
0.0
0.5
0.8
0.8
-1.0
-1.0
-0.3
0.2
0.6
Table 16.
Structural Differences Between MM3 and Ab
Initio
Results for Molecule 10
N4
H11
H8
C3
C9
B1
N2
H6
Atom B
2
3
3
1
1
2
2
2
9
9
9
4
5
6
7
8
9
10
11
12
H12
H7
Bond Lengths (in Å)H5
Atom A
1
1
H10
MM3 Ab
1.637
1.582
Initio
1.157
1.211
1.212
1.022
1.023
1.477
1.090
1.089
1.089
1.633
1.582
Difference
0.004
0.000
-0.029
1.186
1.208
1.207
1.024
1.024
1.488
1.092
1.090
1.090
0.003
0.005
-0.002
-0.001
-0.011
-0.002
-0.001
-0.001
0.009
RMS
Bond Angles (in degrees)
Atom A
2
2
2
3
3
5
1
1
Atom B
1
1
1
1
1
1
2
2
Atom C
3
5
6
5
6
6
7
8
1
7
7
8
1
2
2
2
10
10
11
2
2
2
2
3
9
9
9
9
9
9
9
8
9
9
4
10
11
12
11
12
12
MM3 Ab
104.4
106.9
105.7
113.2
112.2
113.5
109.1
110.7
Initio
113.1
105.7
108.5
109.5
175.9
109.2
109.6
109.4
109.4
109.5
109.8
104.7
106.3
106.2
112.6
112.6
113.6
107.2
108.9
115.1
106.0
109.7
109.5
175.7
110.8
108.2
107.9
110.3
110.3
109.3
RMS
Difference
-0.3
0.6
-0.5
0.6
-0.4
-0.1
1.9
1.8
-2.0
-0.3
-1.2
0.0
0.2
-1.6
1.4
1.5
-0.9
-0.8
0.5
1.1
Table 17.
Structural Differences Between MM3 and Ab
Initio
Results for Molecule 11
H12
N4
C3
C9
H11
B1
N2
H6
C8
H5
Bond Lengths (in Å)
Atom A
1
1
Atom B
2
3
3
1
1
2
2
2
9
9
9
8
8
8
4
5
6
7
8
9
10
11
12
13
14
15
H10
H7
H13
H15
H14
MM3 Ab Initio
1.647
1.631
1.584
1.582
1.157
1.211
1.211
1.025
1.480
1.481
1.089
1.089
1.089
1.089
1.089
1.089
1.186
1.208
1.209
1.026
1.485
1.487
1.093
1.091
1.090
1.093
1.090
1.091
RMS
continued
Difference
0.016
0.002
-0.029
0.003
0.002
-0.001
-0.005
-0.006
-0.004
-0.002
-0.001
-0.004
-0.001
-0.002
0.009
Table 17 (Continued)
Bond Angles (in degrees)
Atom A
2
2
2
3
3
5
Atom B
1
1
1
1
1
1
Atom C
3
5
6
5
6
6
1
1
1
7
7
8
1
2
2
2
13
13
14
2
2
2
10
10
11
2
2
2
2
2
2
3
8
8
8
8
8
8
9
9
9
9
9
9
7
8
9
8
9
9
4
13
14
15
14
15
15
10
11
12
11
12
12
MM3 Ab
105.1
106.2
106.8
111.7
112.9
113.4
Initio
109.0
110.4
111.6
107.4
107.9
110.3
176.1
109.7
109.3
109.5
109.1
109.7
109.5
109.6
109.6
109.6
109.6
109.0
109.5
105.3
106.3
106.1
112.1
112.7
113.5
106.6
110.6
112.9
107.8
107.7
111.0
175.9
110.4
108.7
107.9
110.5
110.0
109.2
110.2
107.8
109.0
110.1
110.4
109.4
RMS
Difference
-0.2
-0.1
0.7
-0.4
0.2
-0.1
2.4
-0.2
-1.3
-0.4
0.2
-0.7
0.2
-0.7
0.6
1.6
-1.4
-0.3
0.3
-0.6
1.8
0.6
-0.5
-1.4
0.1
0.9
Table 18.
Structural Differences Between MM3 and Ab
Initio
Results for Molecule 12
H18
N4
H14
C3
C7
H17
B1
H16
H13
C8
N2
H15
H6
C9
H5
Bond Lengths (in Å)
Atom A
1
1
Atom B
2
3
3
1
1
2
2
2
9
9
9
8
8
8
7
7
7
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
H10
H12
H11
MM3 Ab
1.660
1.586
Initio
1.157
1.211
1.211
1.485
1.485
1.485
1.089
1.088
1.089
1.089
1.089
1.088
1.089
1.089
1.089
1.639
1.581
1.186
1.209
1.209
1.489
1.489
1.487
1.095
1.091
1.091
1.095
1.091
1.091
1.095
1.091
1.091
RMS
continued
Difference
0.021
0.005
-0.029
0.002
0.002
-0.004
-0.004
-0.002
-0.006
-0.003
-0.002
-0.006
-0.002
-0.003
-0.006
-0.002
-0.002
0.009
Table 18 (Continued)
Bond Angles (in degrees)
Atom A
2
2
2
3
3
5
1
1
Atom B
1
1
1
1
1
1
2
2
Atom C
3
5
6
5
6
6
7
8
1
7
7
8
1
2
2
2
16
16
17
2
2
2
13
13
14
2
2
2
10
10
11
2
2
2
2
3
7
7
7
7
7
7
8
8
8
8
8
8
9
9
9
9
9
9
9
8
9
9
4
16
17
18
17
18
18
13
14
15
14
15
15
10
11
12
11
12
12
MM3 Ab
107.4
106.2
106.2
111.9
111.9
112.7
108.6
110.3
Initio
110.3
108.9
108.9
109.9
175.9
110.0
109.6
109.6
109.3
109.3
109.1
109.8
109.6
109.9
109.3
109.0
109.2
109.8
109.9
109.6
109.0
109.3
109.2
106.4
106.2
106.2
112.1
112.1
113.2
110.8
110.8
107.9
109.2
109.0
109.0
176.2
109.7
108.5
109.0
110.2
110.1
109.4
109.7
109.0
108.5
110.1
110.2
109.4
109.8
108.7
108.7
110.2
110.2
109.4
RMS
Difference
1.0
0.0
0.0
-0.2
-0.2
-0.5
-2.2
-0.5
2.4
-0.3
-0.1
0.9
-0.3
0.3
1.1
0.6
-0.9
-0.8
-0.3
0.1
0.6
1.4
-0.8
-1.2
-0.2
0.0
1.2
0.9
-1.2
-0.9
-0.2
0.9
Table 19.
Structural Differences Between MM3 and Ab
Initio
Results for Molecule 13
H11
H10
H5
C3
H6
B1
H14
C4
H12
H13
N2
H9
H7
H8
Bond Lengths (in Å)
Atom A
1
2
3
1
1
1
2
2
3
3
4
Atom B
2
3
4
5
6
7
8
9
10
11
12
4
4
13
14
MM3 Ab
1.638
1.479
1.524
1.211
1.211
1.212
1.022
1.022
1.090
1.090
1.089
Initio
1.089
1.090
1.647
1.484
1.521
1.213
1.213
1.214
1.024
1.024
1.093
1.092
1.095
1.095
1.094
RMS
continued
Difference
-0.009
-0.005
0.003
-0.002
-0.002
-0.002
-0.002
-0.002
-0.003
-0.002
-0.006
-0.006
-0.004
0.004
Table 19 (Continued)
Bond Angles (in degrees)
Atom A
2
2
2
5
5
6
Atom B
1
1
1
1
1
1
Atom C
5
6
7
6
7
7
1
1
1
3
3
8
2
2
2
4
4
10
3
3
3
12
12
13
2
2
2
2
2
2
3
3
3
3
3
3
4
4
4
4
4
4
3
8
9
8
9
9
4
10
11
10
11
11
12
13
14
13
14
14
MM3 Ab
105.8
105.8
105.3
113.3
112.9
112.9
Initio
112.9
109.6
109.6
109.4
109.4
105.7
112.8
107.8
107.8
110.3
110.3
107.5
111.7
111.7
111.2
107.5
107.2
107.2
RMS
105.2
105.1
104.9
113.7
113.4
113.4
Difference
0.6
0.7
0.4
-0.4
-0.5
-0.5
115.0
108.3
108.4
109.4
109.4
106.0
112.8
106.2
106.3
111.8
111.9
107.5
111.3
111.2
110.2
108.4
107.8
107.8
1.3
1.2
0.0
0.0
-0.3
0.0
1.6
1.5
-1.5
-1.6
0.0
0.4
0.5
1.0
-0.9
-0.6
-0.6
-2.1
1.0
Table 20.
Structural Differences Between MM3 and Ab
Initio
Results for Molecule 14
H17
H16
H12
H11
H7
H15
C4
C3
H8
B1
C5
H13
H14
N2
H10
H6
Bond Lengths (in Å)
Atom A
1
2
3
4
1
1
1
2
2
3
3
4
Atom B
2
3
4
5
6
7
8
9
10
11
12
13
4
5
5
5
14
15
16
17
H9
MM3 Ab
1.638
1.479
1.527
1.525
1.212
1.211
1.211
1.022
1.022
1.090
1.090
1.091
Initio
1.091
1.090
1.089
1.089
1.647
1.483
1.522
1.528
1.214
1.213
1.213
1.024
1.024
1.094
1.094
1.098
1.098
1.094
1.095
1.095
RMS
continued
Difference
-0.009
-0.004
0.005
-0.003
-0.002
-0.002
-0.002
-0.002
-0.002
-0.004
-0.004
-0.007
-0.007
-0.004
-0.006
-0.006
0.005
Table 20 (Continued)
Bond Angles (in degrees)
Atom A
2
2
2
6
6
7
Atom B
1
1
1
1
1
1
Atom C
6
7
8
7
8
8
1
1
1
3
3
9
2
2
2
4
4
11
3
3
3
5
5
13
4
4
4
15
15
16
2
2
2
2
2
2
3
3
3
3
3
3
4
4
4
4
4
4
5
5
5
5
5
5
3
9
10
9
10
10
4
11
12
11
12
12
5
13
14
13
14
14
15
16
17
16
17
17
MM3 Ab
105.3
105.8
105.8
112.9
112.9
113.3
Initio
112.9
109.6
109.6
109.4
109.4
105.7
112.9
107.7
107.7
110.4
110.4
107.5
112.2
109.7
109.7
109.2
109.2
106.8
111.4
111.5
111.5
107.3
107.3
107.5
104.9
105.2
105.1
113.4
113.4
113.7
115.1
108.3
108.3
109.4
109.4
106.0
113.2
106.4
106.5
111.5
111.5
107.4
111.7
109.4
109.4
109.7
109.7
106.9
111.0
110.9
110.9
107.9
107.9
108.0
RMS
Difference
0.4
0.6
0.7
-0.5
-0.5
-0.4
-2.2
1.3
1.3
0.0
0.0
-0.3
-0.3
1.3
1.2
-1.1
-1.1
0.1
0.5
0.3
0.3
-0.5
-0.5
-0.1
0.4
0.6
0.6
-0.6
-0.6
-0.5
0.8
Table 21.
Vibrational Frequency Comparison with Ab
Initio
Values
for Molecule 1
Normal Mode
N-H str (as)
N-H str (as)
N-H str (s)
B-H str (as)
B-H str (as)
B-H str (s)
H-N-H bend
H-N-H bend
H-N-B bend
H-B-H bend
H-B-H bend
MM3
3421.2
3421.2
3320.7
2463.1
2463.1
2348.9
1634.2
1634.2
1439.6
1153.8
1153.8
Ab Initio
H-B-H bend
H-B-N bend
H-B-N bend
B-N str
H-B-N bend + H-N-B bend
H-B-N bend + H-N-B bend
H-B-N-H tor
993.4
928.5
928.5
790.2
711.4
711.4
282.5
1160.0
1037.5
1036.9
638.5
630.7
627.0
280.0
3442.7
3425.0
3303.7
2460.0
2448.3
2390.3
1639.1
1638.7
1335.7
1161.8
1161.2
RMS
-1
All values are in units of cm
Expt. 1 from ref. 32
Expt. 2 from ref. 33
Expt. 3 from ref. 34
Expt. 4 from ref 35.
Difference Expt. 1 Expt. 2 Expt. 3 Expt. 4
-21.5 3386
3421 3312 3315
-3.8
17.0 3337
3401 3245 3245
3.1 2427
2566 2316 2315
14.8 2415
2555
-41.4 2340
2492 2277 2270
-4.9 1608
1660 1597 1597
-4.5
103.9 1343
1311 1374 1374
-8.0 1186
1180 1165 1258
-7.4
1155
-166.6
-109.0
-108.4
151.7
80.7
84.4
2.5
75.2
1052
1070
968
603
994
618
776
715
776
719
111
75
94
83
Table 22.
Vibrational Frequency Comparison with Ab
Initio
Values
for Molecule 2
Ab Initio
Normal Mode
N-H str (as)
N-H str (s)
C-H str (as)
C-H str (as)
C-H str (s)
B-H str (as)
B-H str (as)
B-H str (s)
H-N-H bend
H-C-H bend
H-C-H bend
H-C-N bend
MM3
3400.2
3342.6
2978.2
2974.8
2870.5
2465.4
2462.9
2350.5
1621.4
1488.4
1427.0
1421.5
3389.2
3310.0
3095.2
3064.9
2967.9
2442.8
2431.3
2376.7
1625.2
1474.0
1468.9
1423.0
Difference
11.0
32.6
-117.0
-90.1
-97.4
22.6
31.6
-26.2
-3.8
14.4
-41.9
-1.5
NH2 twist
1336.4
1313.2
23.2
NH2 wag
1211.7
1267.5
-55.8
1263
BH3 umbrella
1159.3
1165.0
-5.7
1176
1167
1120
1116
Expt. 1 Expt. 2
3374
3267
3323
3175
3034
3010
2415
2405
2387
2367
1612
1470
1461
H-B-H bend
1155.1
1160.1
-5.0
BH3 rock
1103.1
1158.2
-55.1
C-N str + HCN bend
1088.8
1113.5
-24.7
NH2 twist + CH3 twist + BH3 twist1072.1
C-N str
966.8
1086.7
-14.6
1012.4
-45.6
1021
1029
NH2 twist + CH3 twist + BH3 twist822.1
916.2
-94.1
880
824
H-B-N bend
B-N str
H-B-N bend + H-N-B bend
B-N-C bend
H-C-N-B tor
H-B-N-C tor
867.1
648.6
640.6
313.5
245.7
164.7
-81.1
69.2
63.5
61.6
-1.1
27.2
667
647
726
636
57
75
786.0
717.8
704.1
375.1
244.6
191.9
RMS
-1
All values are in units of cm
Expt. 1 from ref. 36
Expt. 2 from ref. 37
52.7
Table 23.
Vibrational Frequency Comparison with Ab
Initio
Values
for Molecule 3
Normal Mode
N-H str
C-H str (as)
C-H str (as)
C-H str (as)
C-H str (as)
C-H str (s)
C-H str (s)
B-H str (as)
B-H str (as)
B-H str (s)
H-C-H bend
H-C-H bend
H-C-H bend
H-C-H bend
MM3
3349.7
2980.2
2978.9
2977.8
2975.7
2872.7
2872.4
2466.4
2464.6
2352.6
1526.9
1470.3
1448.8
1430.2
Ab Initio
CH3 umbrella
1419.6
1431.3
3333.4
3082.4
3081.2
3046.5
3045.8
2955.8
2953.0
2434.3
2424.4
2370.9
1476.4
1469.8
1460.6
1457.6
Difference Expt. 1 Expt. 2 Expt. 3
16.3 3324 3219 3236
-102.2 3002
3009
-102.3 2953
2953
-68.7
-70.1
-83.1 2811
2852
-80.6
32.1 2407
40.2 2401
-18.3 2384 2260 2261
50.5 1472
0.5 1461
1460
-11.8 1448
-27.4 1432
1430
-11.7
1410
1410
CH3 umbrella
1418.6
1406.6
12.0
H-N-C bend
H-N-B bend
C-N-C bend
1338.7
1325.9
1176.8
1400.1
1268.4
1222.4
-61.4
57.5
-45.6
1173
BH3 rock + NH(CH3)2 rock
1159.8
1169.4
-9.6
1151
1123
1113
1116
1027
1030
1232
H-B-H bend
1158.9
1164.6
-5.7
BH3 umbrella
1156.6
1157.7
-1.1
BH3 rock + NH(CH3)2 rock
1129.2
1145.2
-16.0
NH wag + BH3 wag
1053.6
1110.3
-56.7
CH3 wag
1030.3
1036.8
-6.5
1023
CH3 wag
1000.8
1012.0
-11.2
973
1167
1234
1172
1155
912
N-C str
933.0
917.4
15.6
926
934
934
BH3 twist
777.0
888.4
-111.4
872
893
891
BH3 wag
B-N str
C-N-C bend
724.5
859.4
-134.9
721.3
431.1
643.2
419.0
78.1
12.1
659
696
708
434
N(BH3)(CH3)2 umbrella
393.4
359.6
33.8
383
388
N(BH3)(CH3)2 rock
370.3
328.2
42.1
H-C-N-B tor
H-C-N-B tor
H-B-N-C tor
248.1
233.2
194.7
258.5
256.0
177.4
-10.4
-22.8
17.3
RMS
-1
All values are in units of cm
Expt. 1 from ref. 36
Expt. 2 from ref. 37
Expt. 3 from ref. 38
54.0
361
45
78
57
Table 24.
Vibrational Frequency Comparison with Ab
Initio
Values
for Molecule 4
Normal Mode
C-H str (as)
C-H str (as)
C-H str (as)
C-H str (as)
C-H str (as)
C-H str (as)
C-H str (s)
C-H str (s)
C-H str (s)
B-H str (as)
B-H str (as)
B-H str (s)
H-C-H bend
MM3
2981.6
2981.6
2981.1
2978.7
2978.7
2978.0
2874.9
2874.8
2874.8
2466.8
2466.8
2354.7
1505.4
Ab Initio
CH3 rock
1505.4
1466.0
CH3 rock
1475.6
1465.3
10.3
H-C-H bend
H-C-H bend
1436.8
1436.8
1452.3
1450.6
-15.5
-13.8
CH3 umbrella
1430.2
1441.4
-11.2
1400
CH3 rock
1430.2
1439.2
-9.0
1259
CH3 umbrella
1430.2
1402.6
27.6
1400
CH3 umbrella
1427.4
1400.7
26.7
N-C str
N-C str
1270.7
1270.7
1256.4
1255.7
14.3
15.0
N-(CH3)3 umbrella
H-B-H bend
H-B-H bend
H-B-H bend
1262.9
1238.2
24.7
1262
1255
1294
1173.0
1173.0
1062.6
1164.5
1163.4
1160.6
8.5
9.6
-98.0
1172
1169
1169
1164
908
913
1115
1127
CH3 wag
1062.6
1108.7
-46.1
CH3 wag
1049.4
1107.4
-58.0
1002
1112
CH3 twist
1012.8
1040.6
-27.8
N-C str
N-C str
BH3 wag
H-B-N bend
H-B-N bend
B-N str
1012.8
1001.2
11.6
1005
667
1002
995.0
997.8
-2.8
898.1
900.2
-2.1
843
850
913
910
728.7
895.3
-166.6
728.7
839.6
-110.9
742.4
442.6
433.7
433.7
354.6
354.6
271.7
271.7
249.0
200.7
632.8
431.1
428.1
422.3
329.6
328.2
294.7
285.6
262.4
144.5
109.6
11.5
5.6
11.4
25.0
26.4
-23.0
-13.9
-13.4
56.2
648
667
1250
680
426
440
440
343
448
351
C-N-C bend
C-N-C bend
C-N-C bend
C-N-B bend
C-N-B bend
H-C-N-B tor
H-C-N-B tor
H-C-N-B tor
H-B-N-C tor
3080.8
3077.6
3067.6
3044.1
3041.1
3038.0
2948.3
2943.2
2940.9
2427.6
2417.1
2365.2
1479.9
RMS
All values are in units of cm-1
Difference Expt. 1 Expt. 2 Expt. 3 Expt. 4
-99.2 3034 3040 3040 3018
-96.0 3002 2997 2997 3002
-86.5
3002
-65.4
-62.4
-60.0
-73.4 2944 2975 2970 2954
-68.4 2855 2850 2880 2922
-66.1
2850
39.2 2367 2372 2372 2360
49.7
-10.5 2270 2270 2266 2264
25.5 1485 1480 1445 1473
39.4
53.6
1463
1450
1403
1402
1402
1473
1467
1367
1115
279
75
75
144
61
Expt. 1 from ref. 36
Expt. 2 from ref. 37
Expt. 3 from ref. 38
Expt. 4 from ref. 39
Table 25.
Vibrational Frequency Comparison with Ab
Initio
Values
for Molecule 5
Normal Mode
O-H str
N-H str (as)
MM3
3589.7
N-H str (as)
N-H str (s)
B-H str (as)
B-H str (s)
H-N-H bend
C=O str + H-N-H bend
C=O str + H-N-H bend
3425.2
3372.5
3230.3
2467.0
2403.4
1737.4
1621.1
1618.7
NH3 umbrella
Ab Initio
3449.4
3445.3
Difference
140.3
3389.8
3281.5
2486.8
2440.3
1642.2
1624.9
1599.3
-20.1
-17.3
-51.2
-19.8
-36.9
95.2
-3.8
19.4
1463.7
1360.3
103.4
C-O str
H-B-H bend
1411.0
1213.9
1291.5
1163.5
119.5
50.4
BH2 wag + C-O-H bend
1111.6
1154.7
-43.1
C-O str + BH2 wag
1080.8
1074.9
5.9
BH2 twist + NH3 twist
970.3
1040.6
-70.3
BH2 rock
H-N-B bend
B-C str
B-N str
956.0
905.5
50.5
905.0
828.3
763.6
857.5
759.8
695.0
47.5
68.5
68.6
BH2 twist + NH3 twist + CO2H wag 686.8
692.5
-5.7
H-O-C-O out-of-plane
B-C-O bend
671.1
620.9
632.7
555.6
38.4
65.3
BH2 rock + CO2H wag
515.5
417.1
98.4
N-B-C bend + B-C-O bend
470.2
379.7
90.5
N-B-C=O composite bend 332.0
236.3
110.7
80.3
95.7
32.4
-3.3
N-B-C-O tor
H-N-B-C tor
143.1
77.0
RMS
-1
All values are in units of cm
65.7
Table 26.
Vibrational Frequency Comparison with Ab
Initio
Values
for Molecule 6
Normal Mode
O-H str
N-H str (as)
N-H str (s)
C-H str (as)
C-H str (as)
C-H str (s)
B-H str (as)
B-H str (s)
C=O str
H-N-H bend
H-C-H bend
MM3
3590.4
3388.0
3303.0
2985.1
2975.3
2874.2
2466.7
2401.5
1743.9
1570.1
1496.2
Ab Initio
3469.7
3372.5
3276.3
3099.0
3062.7
2966.9
2480.4
2429.1
1627.6
1587.4
1475.5
Difference
120.7
15.5
26.7
-113.9
-87.4
-92.7
-13.7
-27.6
116.3
-17.3
20.7
CH3 rock
1432.8
1467.9
-35.1
CH3 umbrella
1429.8
1421.5
8.3
NH2 twist
1424.2
1335.9
88.3
NH2 wag
C-O str
H-B-H bend
1351.9
1291.8
60.1
1238.5
1214.3
1282.6
1160.5
-44.1
53.8
BH2 wag
1147.7
1156.7
-9.0
CH3 wag + NH2 wag
1105.8
1125.4
-19.6
C-O str + BH2 wag
1094.3
1091.3
3.0
N-C str
1080.0
1018.4
61.6
NH2 twist + CH3 twist
1028.0
1008.7
19.3
BH2 twist
949.4
935.4
14.0
BH2 rock
841.3
853.0
-11.7
B-C str
B-N str
B-N str + O-C-O bend
H-O-C-O out-of-plane
B-C str + O-C-O bend
N-B-C-O out-of-plane
C-N-B bend
B-C-O bend
797.7
750.5
697.0
674.2
617.8
534.4
476.3
361.1
790.0
747.1
680.1
641.4
553.8
416.6
405.6
305.8
7.7
3.4
16.9
32.8
64.0
117.8
70.7
55.3
N-B-C=O composite bend
246.3
248.3
164.8
81.8
75.2
-2.0
14.6
65.8
9.8
H-C-N-B tor
N-B-C-O tor
C-N-B-C tor
179.4
147.6
85.0
RMS
-1
All values are in units of cm
56.4
Table 27.
Vibrational Frequency Comparison with Ab
Initio
Values
for Molecule 7
Normal Mode
O-H str
N-H str
C-H str (as)
C-H str (as)
C-H str (as)
C-H str (as)
C-H str (s)
C-H str (s)
B-H str (as)
B-H str (s)
C=O str
H-C-H bend
H-C-H bend
H-C-H bend
H-C-H bend
MM3
3591.0
3322.9
2993.5
2980.0
2978.4
2977.3
2879.5
2873.1
2464.1
2400.4
1747.4
1518.5
1481.3
1457.2
1436.3
Ab Initio
3418.0
3268.5
3085.6
3070.7
3055.8
3054.6
2966.6
2960.6
2459.7
2416.8
1621.0
1477.1
1470.5
1460.6
1454.2
Difference
173.0
54.4
-92.1
-90.7
-77.4
-77.3
-87.1
-87.5
4.4
-16.4
126.4
41.4
10.8
-3.4
-17.9
CH3 umbrella
1434.1
1431.6
2.5
CH3 umbrella
NH rock
NH wag + B-C str
C-O str
1421.6
1407.3
14.3
1416.3
1350.9
1302.2
1400.4
1306.6
1268.0
15.9
44.3
34.2
CH3 wag
H-B-H bend
C-O-H bend
1212.9
1223.7
-10.8
1176.4
1153.5
1160.5
1158.7
15.9
-5.2
N(CH3)2 rock + H-B-H bend
1137.4
1149.2
-11.8
NH wag + C-O str
1121.8
1114.6
7.2
BH2 wag + C-O str
N-C str (as)
1050.2
1047.2
3.0
1041.0
1035.2
5.8
CH3 twist
1027.0
1010.9
16.1
BH2 twist
N-C str (s)
973.6
949.5
24.1
956.9
916.4
40.5
BH2 rock
824.0
848.3
-24.3
B-C str
B-N str
H-O-C-O out-of-plane
O-C-O bend
C-N-C bend
786.6
714.8
674.6
641.6
540.5
761.5
736.0
636.1
574.0
439.4
25.1
-21.2
38.5
67.6
101.1
BH2 rock + CO2H wag
498.2
413.8
84.4
C-N-B bend
C-N-B bend
B-C-O bend
H-C-N-B tor
H-C-N-B tor
461.4
367.1
311.6
243.5
213.8
400.6
322.4
300.9
248.8
202.2
60.8
44.7
10.7
-5.3
11.6
N-B-C=O composite bend
190.3
161.9
76.6
62.0
28.4
64.3
16.6
N-B-C-O tor
C-N-B-C tor
140.9
78.6
RMS
-1
All values are in units of cm
55.4
Table 28.
Vibrational Frequency Comparison with Ab
Initio
Values
for Molecule 8
Normal Mode
O-H str
C-H str (as)
C-H str (as)
C-H str (as)
C-H str (as)
C-H str (as)
C-H str (as)
C-H str (s)
C-H str (s)
C-H str (s)
B-H str (as)
B-H str (s)
C=O str
H-C-H bend
H-C-H bend
H-C-H bend
H-C-H bend
H-C-H bend
MM3
3591.5
2999.5
2997.9
2981.4
2980.1
2978.9
2978.8
2882.7
2882.6
2874.7
2449.1
2389.1
1754.8
1515.2
1503.9
1476.3
1447.9
1440.6
Ab Initio
3421.2
3086.5
3083.5
3077.7
3053.5
3050.0
3046.5
2956.3
2951.2
2948.3
2457.2
2416.7
1638.6
1491.8
1473.7
1466.1
1455.6
1454.4
Difference
170.3
-87.0
-85.6
-96.3
-73.4
-71.1
-67.7
-73.6
-68.6
-73.6
-8.1
-27.6
116.2
23.4
30.2
10.2
-7.7
-13.8
CH3 umbrella
H-C-H bend
1438.1
1439.3
-1.2
1435.0
1438.2
-3.2
CH3 umbrella
1434.4
1401.0
33.4
CH3 umbrella
1430.8
1395.9
34.9
C-O str
1427.4
1263.8
163.6
CH3 wag + N-C str
1286.6
1250.2
36.4
CH3 wag + N-C str
1275.4
1249.6
25.8
B-N str + N(CH3)3 umbrella
1261.5
1247.9
13.6
BH2 wag + C-O-H bend
1215.2
1158.3
56.9
H-B-H bend
1184.4
1147.7
36.7
CH3 wag
1069.3
1115.5
-46.2
CH3 wag + C-O str
1062.1
1102.9
-40.8
BH2 wag + C-O str
1061.0
1043.2
17.8
CH3 twist
1049.6
1042.3
7.3
BH2 twist + CH3 wag
1023.9
1006.8
17.1
N-C str
N-C str
B-N str + N-C str
1012.4
1007.7
926.9
983.8
964.6
850.7
28.6
43.1
76.2
BH2 rock
803.9
847.1
-43.2
B-C str
B-N str
H-O-C-O out-of-plane
O-C-O bend
773.6
744.0
676.2
644.6
776.8
687.9
648.5
593.6
-3.2
56.1
27.7
51.0
B-C-O bend + N-(CH3)3 umbrella
C-N-C bend
C-N-C bend
C-N-C bend
C-N-B bend
B-C-O bend + C-N-B bend
H-C-N-B tor
B-C-O bend + H-C-N-B tor
538.0
483.7
54.3
527.6
457.0
445.5
364.3
348.9
306.3
280.0
448.2
419.2
417.5
329.1
312.8
291.0
282.2
79.4
37.8
28.0
35.2
36.1
15.3
-2.2
B-C=O bend
H-C-N-B tor
249.5
234.6
266.1
215.0
-16.6
19.6
N-B-C=O composite bend175.7
184.0
120.6
59.9
-8.3
54.3
12.8
C-N-B-C tor + N-B-C-O tor
N-B-C-O tor
174.9
72.7
RMS
-1
All values are in units of cm
57.0
Table 29.
Vibrational Frequency Comparison with Ab
Initio
Values
for Molecule 9
MM3
3422.3
3416.5
3322.9
2460.3
2396.5
Ab Initio
3426.9
3408.5
3290.9
2499.5
2446.7
Difference
-4.6
8.0
32.0
-39.2
-50.2
H-N-H bend
2173.2
1652.7
2043.6
1634.6
129.6
18.1
NH3 rock
1641.8
1628.3
13.5
NH3 umbrella
1478.7
1369.8
108.9
Normal Mode
N-H str (as)
N-H str (as)
N-H str (s)
B-H str (as)
B-H str (s)
C N str
H-B-H bend
1191.7
1179.8
11.9
BH2 wag
1057.4
1134.7
-77.3
NH3 twist + BH2 twist
963.2
1055.4
-92.2
BH2 twist
950.9
887.1
63.8
NH3 wag + BH2 wag
923.4
864.6
58.8
B-C str
B-N str
809.0
743.0
742.7
657.5
66.3
85.5
NH3 twist + BH2 twist
686.0
653.9
32.1
N-B-C bend
B-C N bend
586.8
444.1
142.7
343.6
236.3
303.5
201.5
40.1
34.8
N-B-C N composite bend
208.0
151.4
H-N-B-C tor
RMS
-1
All values are in units of cm
56.6
67.5
Table 30.
Vibrational Frequency Comparison with Ab
Initio
Values
for Molecule 10
MM3
3398.9
3343.2
2981.2
2974.8
2872.2
2458.8
2395.2
Ab Initio
3386.1
3295.1
3097.1
3072.2
2978.7
2487.8
2443.0
Difference
12.8
48.1
-115.9
-97.4
-106.5
-29.0
-47.8
H-N-H bend
2169.9
1635.8
2041.9
1616.5
128.0
19.3
CH3 rock
1496.6
1477.5
19.1
Normal Mode
N-H str (as)
N-H str (s)
C-H str (as)
C-H str (s)
C-H str (as)
B-H str (as)
B-H str (s)
C N str
H-C-H bend
1431.9
1470.2
-38.3
CH3 umbrella
1421.8
1426.4
-4.6
NH2 twist
1346.8
1311.4
35.4
NH2 wag
1233.6
1285.0
-51.4
H-B-H bend
1182.4
1178.0
4.4
BH2 wag
1104.0
1149.5
-45.5
H-B-N bend + H-C-N bend
1089.0
1117.5
-28.5
N-C str + NH2 twist
1080.8
1014.2
66.6
N-C str
1023.6
999.3
24.3
BH2 twist
954.8
932.5
22.3
BH2 rock
844.1
847.0
-2.9
B-C str
B-N str
B-N str + N-B-C bend
N-B-C bend
B-C N bend
793.6
736.2
696.2
582.3
788.3
710.7
650.8
469.9
5.3
25.5
45.4
112.4
378.0
313.1
64.9
B-C N bend + C-N-B bend
354.5
249.0
295.2
229.0
59.3
20.0
N-B-C N composite bend
186.4
142.5
103.6
43.9
-2.5
H-C-N-B tor
C-B-N-C tor
101.1
RMS
-1
All values are in units of cm
56.7
Table 31.
Vibrational Frequency Comparison with Ab
Initio
Values
for Molecule 11
Normal Mode
N-H str
C-H str (as)
C-H str (as)
C-H str (as)
C-H str (as)
C-H str (s)
C-H str (s)
B-H str (as)
B-H str (as)
MM3
3345.1
2983.1
2979.1
2978.4
2976.3
2875.1
2872.4
2458.3
2395.2
Ab Initio
3307.0
3090.6
3074.9
3057.0
3056.5
2965.0
2962.4
2464.7
2419.9
Difference
38.1
-107.5
-95.8
-78.6
-80.2
-89.9
-90.0
-6.4
-24.7
N str
2168.3
2038.4
129.9
CH3 rock
1523.2
1478.8
44.4
CH3 rock
H-C-H bend
H-C-H bend
1471.7
1471.3
0.4
1453.0
1434.4
1461.1
1458.3
-8.1
-23.9
CH3 umbrella
1419.6
1431.9
-12.3
CH3 umbrella
1418.7
1406.1
12.6
NH rock
NH wag
C-N-C bend
H-B-H bend
1346.4
1325.0
1196.0
1166.6
1399.6
1282.6
1221.7
1173.4
-53.2
42.4
-25.7
-6.8
BH2 wag + H-C-N bend
H-B-N bend + H-N-B bend
1153.8
1157.1
-3.3
1130.8
1132.8
-2.0
-25.6
C
BH2 wag
1053.1
1078.7
N-C str (as)
1032.4
1036.6
-4.2
CH3 wag + N-C str
1029.1
1007.6
21.5
BH2 twist
973.3
953.7
19.6
N-C str (s)
955.5
903.7
51.8
BH2 rock
802.1
821.9
-19.8
B-C str
B-N str
N-B-C bend
C-N-C bend
781.1
706.3
577.2
432.5
775.4
696.7
467.9
410.2
5.7
9.6
109.3
22.3
N(CH3)2 wag
388.9
355.5
33.4
B-C N bend
336.7
333.7
246.5
218.7
310.2
298.0
257.1
212.0
26.5
35.7
-10.6
6.7
N-B-C N composite bend
171.9
114.4
66.5
57.5
15.3
C-N-B bend
H-C-N-B tor
H-C-N-B tor
C-B-N-C tor
81.8
RMS
-1
All values are in units of cm
50.8
Table 32.
Vibrational Frequency Comparison with Ab
Initio
Values
for Molecule 12
Normal Mode
C-H str (as)
C-H str (as)
C-H str (as)
C-H str (as)
C-H str (as)
C-H str (as)
C-H str (s)
C-H str (s)
C-H str (s)
B-H str (as)
B-H str (s)
MM3
2986.2
2984.9
2981.3
2979.6
2978.9
2978.8
2877.5
2877.4
2874.8
2454.3
2392.8
Ab Initio
3080.1
3075.9
3074.0
3058.3
3053.7
3051.2
2965.1
2960.5
2957.8
2463.7
2417.8
Difference
-93.9
-91.0
-92.7
-78.7
-74.8
-72.4
-87.6
-83.1
-83.0
-9.4
-25.0
N str
H-C-H bend
2165.4
1508.4
2037.5
1482.9
127.9
25.5
CH3 rock
1502.6
1467.4
35.2
CH3 rock
H-C-H bend
H-C-H bend
1473.9
1466.9
7.0
1440.9
1438.5
1453.1
1452.2
-12.2
-13.7
CH3 umbrella
1434.2
1443.4
-9.2
CH3 rock
1431.9
1439.8
-7.9
CH3 umbrella
1431.0
1404.2
26.8
CH3 wag
1428.1
1403.3
24.8
N-C str + H-C-N bend 1274.4
N-C str + H-C-N bend 1271.9
1250.5
23.9
1249.2
22.7
N-(CH3)3 umbrella
1244.6
17.2
C
1261.8
H-B-H bend
1202.9
1175.4
27.5
BH2 wag
1063.5
1129.6
-66.1
CH3 wag
1061.8
1111.4
-49.6
BH2 wag + CH3 wag
1048.8
1083.3
-34.5
CH3 twist
1037.9
1042.5
-4.6
BH2 twist + N-C str
1012.5
1001.0
11.5
N-C str
1010.5
987.1
23.4
BH2 twist
985.9
953.9
32.0
B-N str + N-C str
918.6
841.5
77.1
BH2 rock
789.5
830.4
-40.9
B-C str
B-N str
N-B-C bend
C-N-C bend
C-N-C bend
752.8
705.0
591.0
440.7
432.7
784.2
664.7
507.2
426.6
421.6
-31.4
40.3
83.8
14.1
11.1
N-(CH3)3 umbrella + B-N str
415.2
377.5
37.7
B-C N bend + H-N-B-C tor
358.6
338.5
20.1
B-C N bend
341.2
318.0
274.3
265.8
225.9
308.1
296.2
285.8
275.5
203.5
33.1
21.8
-11.5
-9.7
22.4
C-N-B bend
H-C-N-B tor
H-C-N-B tor
H-C-N-B tor
N-B-C N composite bend
164.8
C-B-N-C tor
83.7
123.9
80.2
RMS
-1
All values are in units of cm
40.9
3.5
50.1
Table 33.
Vibrational Frequency Comparison with Ab
Initio
Values
for Molecule 13
Normal Mode
N-H str (as)
N-H str (s)
C-H str (as)
C-H str (as)
C-H str (as)
C-H str (s)
C-H str (s)
B-H str (as)
B-H str (as)
B-H str (s)
H-N-H bend
H-C-H bend
H-C-H bend
H-C-H bend
MM3
3401.4
3345.4
2969.2
2968.1
2932.6
2884.0
2870.3
2465.6
2462.9
2350.7
1633.9
1575.8
1463.7
1455.9
Ab Initio
3379.6
3299.0
3054.0
3038.3
3013.6
2992.6
2939.4
2438.5
2428.1
2374.3
1623.0
1480.2
1469.1
1466.7
Difference
21.8
46.4
-84.8
-70.2
-81.0
-108.6
-69.1
27.1
34.8
-23.6
10.9
95.6
-5.4
-10.8
CH3 umbrella
1433.1
1397.2
35.9
CH2 wag
1392.4
1356.7
35.7
NH2 twist + CH2 twist
1348.3
1337.9
10.4
NH2 twist + CH2 twist + CH3 twist
1304.0
1234.6
69.4
NH2 wag
1218.3
1229.3
-11.0
BH3 umbrella
H-B-H bend
H-B-H bend
C-N str
1160.6
1166.3
-5.7
1154.5
1123.5
1036.8
1159.3
1158.2
1102.9
-4.8
-34.7
-66.1
NH2 twist + CH2 twist + BH3 twist
1000.9
1092.8
-91.9
C-C str
992.8
1047.6
-54.8
NH2 twist + CH2 twist + CH3 twist + BH3 twist
927.8
941.2
-13.4
H-B-N bend + H-C-C bend
H-B-N bend + N-C-C bend
871.1
810.7
908.5
855.0
-37.4
-44.3
CH2 rock
B-N str
795.6
773.0
22.6
715.6
680.9
34.7
NH2 twist + BH3 twist
702.6
643.6
59.0
B-N-C bend + N-C-C bend
H-C-C-N tor
B-N-C bend
H-B-N-C tor
B-N-C-C tor
398.9
277.7
268.0
206.1
108.7
383.1
263.8
234.9
194.0
76.8
15.8
13.9
33.1
12.1
31.9
RMS
-1
All values are in units of cm
48.8
Table 34.
Vibrational Frequency Comparison with Ab
Initio
Values
for Molecule 14
Normal Mode
N-H str (as)
N-H str (s)
C-H str (as)
C-H str (as)
C-H str (as)
C-H str (as)
C-H str (as)
C-H str (s)
C-H str (s)
B-H str (as)
B-H str (as)
B-H str (s)
H-N-H bend
H-C-H bend
H-C-H bend
H-C-H bend
H-C-H bend
MM3
3401.5
3345.4
2970.2
2968.4
2934.0
2923.2
2883.1
2878.1
2866.1
2465.6
2462.9
2350.7
1635.4
1587.9
1457.1
1456.9
1451.3
Ab Initio
3377.7
3296.9
3041.1
3032.4
3025.4
2980.5
2966.6
2943.9
2922.2
2438.1
2426.4
2373.2
1621.2
1481.3
1471.6
1469.8
1465.1
Difference
23.8
48.5
-70.9
-64.0
-91.4
-57.3
-83.5
-65.8
-56.1
27.5
36.5
-22.5
14.2
106.6
-14.5
-12.9
-13.8
CH3 umbrella
1437.3
1395.0
42.3
CH2 wag + CH2 wag
1412.9
1374.0
38.9
NH2 twist + CH2 twist
1374.5
1336.3
38.2
NH2 wag + CH2 wag + CH2 wag
1341.3
1308.7
32.6
CH2 twist + CH2 twist
1316.0
1283.2
32.8
NH2 wag
1244.0
1213.3
30.7
CH2 twist + CH2 twist + CH3 twist
1204.8
1210.8
-6.0
BH3 umbrella
H-B-H bend
H-B-H bend
C-C str
1160.1
1165.0
-4.9
1154.4
1098.2
1052.3
1158.8
1158.0
1107.4
-4.4
-59.8
-55.1
NH2 twist + CH2 twist + BH3 twist
1041.9
1096.9
-55.0
C-N str
C-N str + C-C str
1004.5
981.2
1058.1
1019.2
-53.6
-38.0
NH2 twist + CH2 twist + CH2 twist +
+ CH3 twist + BH3 twist
H-B-N bend + H-C-C bend
H-B-N bend + N-C-C bend
923.5
960.5
-37.0
897.6
816.7
918.4
847.2
-20.8
-30.5
CH2 rock
809.6
845.5
-35.9
CH2 rock + CH2 rock
B-N str
784.2
734.5
49.7
720.9
698.1
22.8
NH2 twist + BH3 twist
C-C-C bend
B-N-C bend
H-C-C-C tor
H-B-N-C tor
C-C-C bend + B-N-C bend
C-C-C-N tor
B-N-C-C tor
702.5
641.0
61.5
399.5
359.9
232.6
217.2
197.9
116.0
102.7
385.3
342.5
228.4
201.2
166.3
104.0
63.6
14.2
17.4
4.2
16.0
31.6
12.0
39.1
RMS
-1
All values are in units of cm
44.5
Structural Differences Between MM3 and Ab
Initio
Results for Molecule 1
H7
H4
H6
B1
N2
H3
H8
H5
Bond Lengths (in Å)
Atom A
1
1
1
1
2
2
2
Atom B
2
3
4
5
6
7
8
MM3 Ab
1.633
1.211
1.211
1.211
1.021
1.021
1.021
Initio
1.664
1.211
1.211
1.211
1.021
1.021
1.021
Difference
-0.031
0.000
0.000
0.000
0.000
0.000
0.000
0.012
RMS
Bond Angles (in degrees)
Atom A
Atom B
Atom C
2
2
2
3
3
4
1
1
1
6
6
7
1
1
1
1
1
1
2
2
2
2
2
2
3
4
5
4
5
5
6
7
8
7
8
8
MM3 Ab
Initio
105.4
105.4
105.4
113.2
113.2
113.2
111.4
111.4
111.4
107.4
107.4
107.4
104.7
104.7
104.7
113.8
113.8
113.8
111.2
111.2
111.2
107.7
107.7
107.7
RMS
Difference
0.7
0.7
0.7
-0.6
-0.6
-0.6
0.2
0.2
0.2
-0.3
-0.3
-0.3
0.5
Table 8.
Structural Differences Between MM3 and Ab
Initio
Results for Molecule 2
H10
H11
H6
H9
C3
H5
B1
N2
H8
H4
H7
Bond Lengths (in Å)
Atom A
1
2
1
1
1
2
2
Atom B
2
3
4
5
6
7
8
3
3
3
9
10
11
MM3 Ab
1.637
1.476
1.212
1.211
1.211
1.023
1.023
Initio
1.090
1.089
1.089
1.647
1.481
1.214
1.213
1.213
1.022
1.022
Difference
-0.010
-0.005
-0.002
-0.002
-0.002
0.001
0.001
-0.003
1.093
1.090
1.090
-0.001
-0.001
0.004
RMS
Bond Angles (in degrees)
Atom A
2
2
2
4
4
5
1
1
1
3
3
7
Atom B
1
1
1
1
1
1
2
2
2
2
2
2
Atom C
4
5
6
5
6
6
3
7
8
7
8
8
2
2
2
9
9
10
3
3
3
3
3
3
9
10
11
10
11
11
MM3 Ab
105.3
105.8
105.8
112.9
112.9
113.3
112.6
109.5
109.5
109.4
109.4
106.2
Initio
109.3
109.3
109.3
109.6
109.6
109.8
104.9
105.0
105.0
113.5
113.5
113.7
114.3
108.3
108.3
109.8
109.8
106.1
111.6
107.9
107.9
110.3
110.3
108.8
RMS
Difference
0.4
0.8
0.8
-0.6
-0.6
-0.4
-1.7
1.2
1.2
-0.4
-0.4
0.1
-2.3
1.4
1.4
-0.7
-0.7
1.0
1.1
Table 9.
Structural Differences Between MM3 and Ab
Initio
Results for Molecule 3
H10
H11
H7
H6
B1
N2
H13
Bond Lengths (in Å)
Atom B
2
3
4
5
6
7
8
3
3
3
4
4
4
9
10
11
12
13
14
H8
C4
H5
Atom A
1
2
2
1
1
1
2
H9
C3
H12
H14
MM3 Ab
1.642
1.480
1.480
1.211
1.211
1.211
1.024
Initio
1.089
1.089
1.089
1.089
1.089
1.089
1.095
1.090
1.091
1.095
1.091
1.090
RMS
continued
1.642
1.481
1.481
1.214
1.215
1.214
1.024
Difference
0.000
-0.001
-0.001
-0.003
-0.004
-0.003
0.000
-0.006
-0.001
-0.002
-0.006
-0.002
-0.001
0.003
Table 9 (Continued)
Bond Angles (in degrees)
Atom A
2
2
2
5
5
6
1
1
1
3
3
4
2
2
2
Atom B
1
1
1
1
1
1
2
2
2
2
2
2
3
3
3
Atom C
5
6
7
6
7
7
3
4
8
4
8
8
9
10
11
9
9
10
2
2
2
12
12
13
3
3
3
4
4
4
4
4
4
10
11
11
12
13
14
13
14
14
MM3 Ab
105.8
106.1
105.8
112.9
112.5
112.9
111.1
111.1
107.8
111.0
107.8
107.8
109.6
109.3
109.5
Initio
109.2
109.7
109.5
109.6
109.5
109.3
109.7
109.2
109.5
105.3
105.1
105.3
113.5
113.2
113.5
112.1
112.1
105.5
111.1
107.9
107.9
110.9
108.6
107.8
110.5
110.0
109.0
110.9
107.8
108.6
110.0
110.5
109.0
RMS
Difference
0.5
1.0
0.5
-0.6
-0.7
-0.6
-1.0
-1.0
2.3
-0.1
-0.1
-0.1
-1.3
0.7
1.7
-1.3
-0.3
0.5
-1.3
1.7
0.7
-0.3
-1.3
0.5
1.0
Table 10.
Structural Differences Between MM3 and Ab
Initio
Results for Molecule 4
H9
H11
H7
H8
B1
C3
H10
H16
N2
C5
H13
H6
Bond Lengths (in Å)
Atom A
1
2
2
2
1
1
1
Atom B
2
3
4
5
6
7
8
3
3
3
4
4
4
5
5
5
9
10
11
12
13
14
15
16
17
H15
H14
C4
H17
H12
MM3 Ab
1.649
1.484
1.484
1.484
1.211
1.211
1.211
Initio
1.089
1.089
1.089
1.089
1.089
1.089
1.089
1.089
1.089
1.096
1.091
1.091
1.096
1.091
1.091
1.096
1.091
1.091
RMS
continued
1.648
1.484
1.484
1.484
1.214
1.214
1.214
Difference
0.001
0.000
0.000
0.000
-0.003
-0.003
-0.003
-0.007
-0.002
-0.002
-0.007
-0.002
-0.002
-0.007
-0.002
-0.002
0.004
Table 10 (Continued)
Bond Angles (in degrees)
Atom A
2
2
2
6
6
7
1
1
1
3
3
4
2
2
2
9
9
10
2
Atom B
1
1
1
1
1
1
2
2
2
2
2
2
3
3
3
3
3
3
4
Atom C
6
7
8
7
8
8
3
4
5
4
5
5
9
10
11
10
11
11
12
2
2
12
12
13
2
2
2
15
15
16
4
4
4
4
4
5
5
5
5
5
5
13
14
13
14
14
15
16
17
16
17
17
MM3 Ab
106.3
106.3
106.3
112.5
112.5
112.5
109.5
109.5
109.5
109.4
109.4
109.4
109.9
109.6
109.6
109.3
109.3
109.1
109.9
Initio
109.6
109.6
109.3
109.3
109.1
109.9
109.6
109.6
109.3
109.3
109.1
105.4
105.4
105.4
113.2
113.2
113.2
109.7
109.7
109.7
109.2
109.2
109.2
110.2
108.6
108.6
110.2
110.2
109.1
110.2
108.5
108.6
110.2
110.2
109.1
110.2
108.6
108.6
110.2
110.2
109.1
RMS
Difference
0.9
0.9
0.9
-0.7
-0.7
-0.7
-0.2
-0.2
-0.2
0.2
0.2
0.2
-0.3
1.0
1.0
-0.9
-0.9
0.0
-0.3
1.1
1.0
-0.9
-0.9
0.0
-0.3
1.0
1.0
-0.9
-0.9
0.0
0.7
Table 11.
Structural Differences Between MM3 and Ab
Initio
Results for Molecule 5
H11
O5
O4
H10
C3
H9
B1
Bond Lengths (in Å)
Atom A
1
1
3
3
1
1
2
2
2
Atom B
2
3
4
5
6
7
8
9
10
5
11
H7
N2
H8
H6
MM3 Ab
1.625
1.614
1.214
1.356
1.211
1.211
1.021
1.021
1.030
Initio
0.954
1.633
1.610
1.242
1.361
1.208
1.206
1.021
1.022
1.027
Difference
-0.008
0.004
-0.028
-0.005
0.003
0.005
0.000
-0.001
0.003
-0.029
0.013
0.983
RMS
Bond Angles (in degrees)
Atom A
2
2
2
3
3
6
1
1
1
8
8
9
Atom B
1
1
1
1
1
1
2
2
2
2
2
2
Atom C
3
6
7
6
7
7
8
9
10
9
10
10
1
1
4
3
3
3
3
5
4
5
5
11
MM3 Ab
102.4
108.0
108.0
111.7
111.7
114.2
112.8
112.8
107.5
108.2
107.7
107.7
Initio
126.9
114.0
119.1
107.5
101.9
107.1
108.5
111.0
113.7
113.9
112.8
111.8
107.8
108.0
109.7
106.5
124.4
115.9
119.7
106.3
RMS
Difference
0.5
0.9
-0.5
0.7
-2.0
0.3
0.0
1.0
-0.3
0.2
-2.0
1.2
2.5
-1.9
-0.6
1.2
1.2
Table 12.
Structural Differences Between MM3 and Ab
Initio
Results for Molecule 6
H11
O5
H14
O4
H9
C3
C6
B1
H12
N2
H13
H7
H10
H8
Bond Lengths (in Å)
Atom A
1
1
3
Atom B
2
3
4
3
2
1
1
2
2
4
6
6
6
5
6
7
8
9
10
11
12
13
14
MM3 Ab
1.633
1.611
1.356
Initio
1.212
1.478
1.210
1.212
1.026
1.022
0.954
1.090
1.089
1.088
1.242
1.485
1.207
1.210
1.028
1.022
0.983
1.093
1.090
1.089
RMS
continued
1.623
1.611
1.362
Difference
0.010
0.000
-0.006
-0.030
-0.007
0.003
0.002
-0.002
0.000
-0.029
-0.003
-0.001
-0.001
0.012
Table 12 (Continued)
Bond Angles (in degrees)
MM3 Ab
104.2
108.4
106.7
112.6
110.7
113.5
113.5
106.4
111.2
107.3
110.6
107.4
114.1
Initio
Atom A
2
2
2
3
3
7
1
1
1
6
6
9
1
Atom B
1
1
1
1
1
1
2
2
2
2
2
2
3
Atom C
3
7
8
7
8
8
6
9
10
9
10
10
4
1
4
3
2
2
3
3
4
6
6
5
5
11
12
13
126.6
119.2
107.6
109.2
109.1
124.3
119.7
106.3
110.9
108.4
2.3
2
12
12
13
6
6
6
6
14
13
14
14
110.1
109.4
109.5
109.6
107.8
110.4
109.8
109.6
2.3
RMS
102.5
108.4
107.3
113.9
110.5
113.4
114.8
105.5
109.9
108.5
110.0
107.8
116.0
Difference
1.7
0.0
-0.6
-1.3
0.2
0.1
-1.3
0.9
1.3
-1.2
0.6
-0.4
-1.9
-0.5
1.3
-1.7
0.7
-1.0
-0.3
0.0
1.2
Table 13.
Structural Differences Between MM3 and Ab
Initio
Results for Molecule 7
H9
O5
O4
H17
H14
C3
B1
N2
H12
C7
H16
H8
C6
H13
H10
H15
H11
Bond Lengths (in Å)
MM3 Ab
1.643
1.611
1.355
Initio
Atom A
1
1
3
Atom B
2
3
4
3
2
2
1
5
6
7
8
1.212
1.480
1.483
1.210
1.242
1.481
1.485
1.208
-0.030
4
6
6
6
7
7
7
1
2
9
10
11
12
13
14
15
16
17
0.954
1.089
1.089
1.089
1.087
1.089
1.089
1.211
1.026
0.984
1.094
1.092
1.090
1.094
1.090
1.091
1.211
1.029
-0.030
RMS
continued
1.621
1.611
1.362
Difference
0.022
0.000
-0.007
-0.001
-0.002
0.002
-0.005
-0.003
-0.001
-0.007
-0.001
-0.002
0.000
-0.003
0.012
Table 13 (Continued)
Bond Angles (in degrees)
Atom A
Atom B
Atom C
MM3 Ab Initio
2
2
2
1
1
1
3
8
16
105.5
108.0
107.1
103.2
108.2
107.5
3
3
8
1
1
1
6
6
7
1
1
4
3
2
2
2
10
10
11
2
2
2
13
13
14
1
1
1
2
2
2
2
2
2
3
3
3
4
6
6
6
6
6
6
7
7
7
7
7
7
8
16
16
6
7
17
7
17
17
4
5
5
9
10
11
12
11
12
12
13
14
15
14
15
15
112.0
110.5
113.3
110.9
112.0
106.7
109.8
110.3
107.1
114.2
126.4
119.2
107.7
109.6
109.6
109.2
109.8
109.1
109.5
110.3
109.5
109.5
109.2
108.8
109.5
114.5
109.7
113.1
112.6
112.3
104.0
111.2
109.6
106.6
115.9
124.4
119.6
106.2
110.4
108.3
108.8
109.9
110.4
109.1
110.3
108.6
108.2
109.8
110.1
109.8
RMS
Difference
2.3
-0.2
-0.4
-2.5
0.8
0.2
-1.7
-0.3
2.7
-1.4
0.7
0.5
-1.7
2.0
-0.4
1.5
-0.8
1.3
0.4
-0.1
-1.3
0.4
0.0
0.9
1.3
-0.6
-1.3
-0.3
1.2
Table 14.
Structural Differences Between MM3 and Ab
Initio
Results for Molecule 8
H11
O4
H18 H16
O5
C3
H20
H17
B1
N2
C8C7
H19
H15
C6
H12
H9
H10
H14
H13
Bond Lengths (in Å)
MM3 Ab
1.659
1.611
1.356
Initio
Atom A
1
1
3
Atom B
2
3
4
3
2
2
2
1
1
5
6
7
8
9
10
1.210
1.486
1.485
1.485
1.212
1.212
1.239
1.488
1.490
1.490
1.211
1.211
0.0
4
6
6
6
7
7
7
8
8
8
11
12
13
14
15
16
17
18
19
20
0.954
1.089
1.089
1.089
1.089
1.087
1.089
1.089
1.087
1.089
0.983
1.095
1.091
1.091
1.095
1.089
1.091
1.089
1.096
1.091
0.0
RMS
continued
1.630
1.613
1.370
Difference
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
0.0
Table 14 (Continued)
Bond Angles (in degrees)
Atom A
Atom B
Atom C
MM3 Ab Initio
2
2
2
3
3
9
1
1
1
6
6
7
1
1
4
3
2
2
2
12
12
13
2
2
2
15
15
16
2
2
2
18
18
19
1
1
1
1
1
1
2
2
2
2
2
2
3
3
3
4
6
6
6
6
6
6
7
7
7
7
7
7
8
8
8
8
8
8
3
9
10
9
10
10
6
7
8
7
8
8
4
5
5
11
12
13
14
13
14
14
15
16
17
16
17
17
18
19
20
19
20
20
113.6
106.0
106.0
109.8
109.8
111.5
108.1
110.9
110.9
108.4
108.4
110.0
113.5
127.7
118.7
107.7
110.1
109.6
109.6
109.2
109.2
109.0
109.8
110.2
109.6
108.8
109.3
109.1
109.6
110.2
109.8
109.1
109.3
108.8
110.5
106.2
106.2
110.6
110.6
112.4
107.5
111.3
111.3
108.6
108.6
109.4
111.8
129.2
119.0
105.8
109.6
108.8
108.8
110.2
110.2
109.3
109.5
108.6
108.3
110.4
110.0
110.0
108.6
109.5
108.3
110.4
110.0
110.0
RMS
Difference
3.1
-0.2
-0.2
-0.8
-0.8
-0.9
0.6
-0.4
-0.4
-0.2
-0.2
0.6
1.7
-1.5
-0.3
1.9
0.5
0.8
0.8
-1.0
-1.0
-0.3
0.3
1.6
1.3
-1.6
-0.7
-0.9
1.0
0.7
1.5
-1.3
-0.7
-1.2
1.1
Table 15.
Structural Differences Between MM3 and Ab
Initio
Results for Molecule 9
N4
H8
C3
H9
B1
Bond Lengths (in Å)H6
Atom A
1
1
Atom B
2
3
3
1
1
2
2
2
4
5
6
7
8
9
N2
H7
H5
MM3 Ab Initio
1.627
1.645
1.580
1.581
1.157
1.211
1.211
1.021
1.022
1.022
Difference
-0.018
-0.001
-0.028
1.185
1.205
1.205
1.022
1.023
1.023
0.006
0.006
-0.001
-0.001
-0.001
0.012
RMS
Bond Angles (in degrees)
Atom A
Atom B
Atom C
2
2
2
3
3
5
1
1
1
7
7
8
1
1
1
1
1
1
1
2
2
2
2
2
2
3
3
5
6
5
6
6
7
8
9
8
9
9
4
MM3 Ab
Initio
102.8
106.4
106.4
113.0
113.0
114.2
111.2
112.3
112.3
106.8
106.8
107.1
176.1
103.8
106.1
106.1
112.8
112.8
114.2
110.7
111.5
111.5
107.8
107.8
107.4
175.9
RMS
Difference
-1.0
0.3
0.3
0.2
0.2
0.0
0.5
0.8
0.8
-1.0
-1.0
-0.3
0.2
0.6
Table 16.
Structural Differences Between MM3 and Ab
Initio
Results for Molecule 10
N4
H11
H8
C3
C9
B1
N2
H6
Atom B
2
3
3
1
1
2
2
2
9
9
9
4
5
6
7
8
9
10
11
12
H12
H7
Bond Lengths (in Å)H5
Atom A
1
1
H10
MM3 Ab
1.637
1.582
Initio
1.157
1.211
1.212
1.022
1.023
1.477
1.090
1.089
1.089
1.633
1.582
Difference
0.004
0.000
-0.029
1.186
1.208
1.207
1.024
1.024
1.488
1.092
1.090
1.090
0.003
0.005
-0.002
-0.001
-0.011
-0.002
-0.001
-0.001
0.009
RMS
Bond Angles (in degrees)
Atom A
2
2
2
3
3
5
1
1
Atom B
1
1
1
1
1
1
2
2
Atom C
3
5
6
5
6
6
7
8
1
7
7
8
1
2
2
2
10
10
11
2
2
2
2
3
9
9
9
9
9
9
9
8
9
9
4
10
11
12
11
12
12
MM3 Ab
104.4
106.9
105.7
113.2
112.2
113.5
109.1
110.7
Initio
113.1
105.7
108.5
109.5
175.9
109.2
109.6
109.4
109.4
109.5
109.8
104.7
106.3
106.2
112.6
112.6
113.6
107.2
108.9
115.1
106.0
109.7
109.5
175.7
110.8
108.2
107.9
110.3
110.3
109.3
RMS
Difference
-0.3
0.6
-0.5
0.6
-0.4
-0.1
1.9
1.8
-2.0
-0.3
-1.2
0.0
0.2
-1.6
1.4
1.5
-0.9
-0.8
0.5
1.1
Table 17.
Structural Differences Between MM3 and Ab
Initio
Results for Molecule 11
H12
N4
C3
C9
H11
B1
N2
H6
C8
H5
Bond Lengths (in Å)
Atom A
1
1
Atom B
2
3
3
1
1
2
2
2
9
9
9
8
8
8
4
5
6
7
8
9
10
11
12
13
14
15
H10
H7
H13
H15
H14
MM3 Ab Initio
1.647
1.631
1.584
1.582
1.157
1.211
1.211
1.025
1.480
1.481
1.089
1.089
1.089
1.089
1.089
1.089
1.186
1.208
1.209
1.026
1.485
1.487
1.093
1.091
1.090
1.093
1.090
1.091
RMS
continued
Difference
0.016
0.002
-0.029
0.003
0.002
-0.001
-0.005
-0.006
-0.004
-0.002
-0.001
-0.004
-0.001
-0.002
0.009
Table 17 (Continued)
Bond Angles (in degrees)
Atom A
2
2
2
3
3
5
Atom B
1
1
1
1
1
1
Atom C
3
5
6
5
6
6
1
1
1
7
7
8
1
2
2
2
13
13
14
2
2
2
10
10
11
2
2
2
2
2
2
3
8
8
8
8
8
8
9
9
9
9
9
9
7
8
9
8
9
9
4
13
14
15
14
15
15
10
11
12
11
12
12
MM3 Ab
105.1
106.2
106.8
111.7
112.9
113.4
Initio
109.0
110.4
111.6
107.4
107.9
110.3
176.1
109.7
109.3
109.5
109.1
109.7
109.5
109.6
109.6
109.6
109.6
109.0
109.5
105.3
106.3
106.1
112.1
112.7
113.5
106.6
110.6
112.9
107.8
107.7
111.0
175.9
110.4
108.7
107.9
110.5
110.0
109.2
110.2
107.8
109.0
110.1
110.4
109.4
RMS
Difference
-0.2
-0.1
0.7
-0.4
0.2
-0.1
2.4
-0.2
-1.3
-0.4
0.2
-0.7
0.2
-0.7
0.6
1.6
-1.4
-0.3
0.3
-0.6
1.8
0.6
-0.5
-1.4
0.1
0.9
Table 18.
Structural Differences Between MM3 and Ab
Initio
Results for Molecule 12
H18
N4
H14
C3
C7
H17
B1
H16
H13
C8
N2
H15
H6
C9
H5
Bond Lengths (in Å)
Atom A
1
1
Atom B
2
3
3
1
1
2
2
2
9
9
9
8
8
8
7
7
7
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
H10
H12
H11
MM3 Ab
1.660
1.586
Initio
1.157
1.211
1.211
1.485
1.485
1.485
1.089
1.088
1.089
1.089
1.089
1.088
1.089
1.089
1.089
1.639
1.581
1.186
1.209
1.209
1.489
1.489
1.487
1.095
1.091
1.091
1.095
1.091
1.091
1.095
1.091
1.091
RMS
continued
Difference
0.021
0.005
-0.029
0.002
0.002
-0.004
-0.004
-0.002
-0.006
-0.003
-0.002
-0.006
-0.002
-0.003
-0.006
-0.002
-0.002
0.009
Table 18 (Continued)
Bond Angles (in degrees)
Atom A
2
2
2
3
3
5
1
1
Atom B
1
1
1
1
1
1
2
2
Atom C
3
5
6
5
6
6
7
8
1
7
7
8
1
2
2
2
16
16
17
2
2
2
13
13
14
2
2
2
10
10
11
2
2
2
2
3
7
7
7
7
7
7
8
8
8
8
8
8
9
9
9
9
9
9
9
8
9
9
4
16
17
18
17
18
18
13
14
15
14
15
15
10
11
12
11
12
12
MM3 Ab
107.4
106.2
106.2
111.9
111.9
112.7
108.6
110.3
Initio
110.3
108.9
108.9
109.9
175.9
110.0
109.6
109.6
109.3
109.3
109.1
109.8
109.6
109.9
109.3
109.0
109.2
109.8
109.9
109.6
109.0
109.3
109.2
106.4
106.2
106.2
112.1
112.1
113.2
110.8
110.8
107.9
109.2
109.0
109.0
176.2
109.7
108.5
109.0
110.2
110.1
109.4
109.7
109.0
108.5
110.1
110.2
109.4
109.8
108.7
108.7
110.2
110.2
109.4
RMS
Difference
1.0
0.0
0.0
-0.2
-0.2
-0.5
-2.2
-0.5
2.4
-0.3
-0.1
0.9
-0.3
0.3
1.1
0.6
-0.9
-0.8
-0.3
0.1
0.6
1.4
-0.8
-1.2
-0.2
0.0
1.2
0.9
-1.2
-0.9
-0.2
0.9
Table 19.
Structural Differences Between MM3 and Ab
Initio
Results for Molecule 13
H11
H10
H5
C3
H6
B1
H14
C4
H12
H13
N2
H9
H7
H8
Bond Lengths (in Å)
Atom A
1
2
3
1
1
1
2
2
3
3
4
Atom B
2
3
4
5
6
7
8
9
10
11
12
4
4
13
14
MM3 Ab
1.638
1.479
1.524
1.211
1.211
1.212
1.022
1.022
1.090
1.090
1.089
Initio
1.089
1.090
1.647
1.484
1.521
1.213
1.213
1.214
1.024
1.024
1.093
1.092
1.095
1.095
1.094
RMS
continued
Difference
-0.009
-0.005
0.003
-0.002
-0.002
-0.002
-0.002
-0.002
-0.003
-0.002
-0.006
-0.006
-0.004
0.004
Table 19 (Continued)
Bond Angles (in degrees)
Atom A
2
2
2
5
5
6
Atom B
1
1
1
1
1
1
Atom C
5
6
7
6
7
7
1
1
1
3
3
8
2
2
2
4
4
10
3
3
3
12
12
13
2
2
2
2
2
2
3
3
3
3
3
3
4
4
4
4
4
4
3
8
9
8
9
9
4
10
11
10
11
11
12
13
14
13
14
14
MM3 Ab
105.8
105.8
105.3
113.3
112.9
112.9
Initio
112.9
109.6
109.6
109.4
109.4
105.7
112.8
107.8
107.8
110.3
110.3
107.5
111.7
111.7
111.2
107.5
107.2
107.2
RMS
105.2
105.1
104.9
113.7
113.4
113.4
Difference
0.6
0.7
0.4
-0.4
-0.5
-0.5
115.0
108.3
108.4
109.4
109.4
106.0
112.8
106.2
106.3
111.8
111.9
107.5
111.3
111.2
110.2
108.4
107.8
107.8
1.3
1.2
0.0
0.0
-0.3
0.0
1.6
1.5
-1.5
-1.6
0.0
0.4
0.5
1.0
-0.9
-0.6
-0.6
-2.1
1.0
Table 20.
Structural Differences Between MM3 and Ab
Initio
Results for Molecule 14
H17
H16
H12
H11
H7
H15
C4
C3
H8
B1
C5
H13
H14
N2
H10
H6
Bond Lengths (in Å)
Atom A
1
2
3
4
1
1
1
2
2
3
3
4
Atom B
2
3
4
5
6
7
8
9
10
11
12
13
4
5
5
5
14
15
16
17
H9
MM3 Ab
1.638
1.479
1.527
1.525
1.212
1.211
1.211
1.022
1.022
1.090
1.090
1.091
Initio
1.091
1.090
1.089
1.089
1.647
1.483
1.522
1.528
1.214
1.213
1.213
1.024
1.024
1.094
1.094
1.098
1.098
1.094
1.095
1.095
RMS
continued
Difference
-0.009
-0.004
0.005
-0.003
-0.002
-0.002
-0.002
-0.002
-0.002
-0.004
-0.004
-0.007
-0.007
-0.004
-0.006
-0.006
0.005
Table 20 (Continued)
Bond Angles (in degrees)
Atom A
2
2
2
6
6
7
Atom B
1
1
1
1
1
1
Atom C
6
7
8
7
8
8
1
1
1
3
3
9
2
2
2
4
4
11
3
3
3
5
5
13
4
4
4
15
15
16
2
2
2
2
2
2
3
3
3
3
3
3
4
4
4
4
4
4
5
5
5
5
5
5
3
9
10
9
10
10
4
11
12
11
12
12
5
13
14
13
14
14
15
16
17
16
17
17
MM3 Ab
105.3
105.8
105.8
112.9
112.9
113.3
Initio
112.9
109.6
109.6
109.4
109.4
105.7
112.9
107.7
107.7
110.4
110.4
107.5
112.2
109.7
109.7
109.2
109.2
106.8
111.4
111.5
111.5
107.3
107.3
107.5
104.9
105.2
105.1
113.4
113.4
113.7
115.1
108.3
108.3
109.4
109.4
106.0
113.2
106.4
106.5
111.5
111.5
107.4
111.7
109.4
109.4
109.7
109.7
106.9
111.0
110.9
110.9
107.9
107.9
108.0
RMS
Difference
0.4
0.6
0.7
-0.5
-0.5
-0.4
-2.2
1.3
1.3
0.0
0.0
-0.3
-0.3
1.3
1.2
-1.1
-1.1
0.1
0.5
0.3
0.3
-0.5
-0.5
-0.1
0.4
0.6
0.6
-0.6
-0.6
-0.5
0.8
Table 21.
Vibrational Frequency Comparison with Ab
Initio
Values
for Molecule 1
Normal Mode
N-H str (as)
N-H str (as)
N-H str (s)
B-H str (as)
B-H str (as)
B-H str (s)
H-N-H bend
H-N-H bend
H-N-B bend
H-B-H bend
H-B-H bend
MM3
3421.2
3421.2
3320.7
2463.1
2463.1
2348.9
1634.2
1634.2
1439.6
1153.8
1153.8
Ab Initio
H-B-H bend
H-B-N bend
H-B-N bend
B-N str
H-B-N bend + H-N-B bend
H-B-N bend + H-N-B bend
H-B-N-H tor
993.4
928.5
928.5
790.2
711.4
711.4
282.5
1160.0
1037.5
1036.9
638.5
630.7
627.0
280.0
3442.7
3425.0
3303.7
2460.0
2448.3
2390.3
1639.1
1638.7
1335.7
1161.8
1161.2
RMS
-1
All values are in units of cm
Expt. 1 from ref. 32
Expt. 2 from ref. 33
Expt. 3 from ref. 34
Expt. 4 from ref 35.
Difference Expt. 1 Expt. 2 Expt. 3 Expt. 4
-21.5 3386
3421 3312 3315
-3.8
17.0 3337
3401 3245 3245
3.1 2427
2566 2316 2315
14.8 2415
2555
-41.4 2340
2492 2277 2270
-4.9 1608
1660 1597 1597
-4.5
103.9 1343
1311 1374 1374
-8.0 1186
1180 1165 1258
-7.4
1155
-166.6
-109.0
-108.4
151.7
80.7
84.4
2.5
75.2
1052
1070
968
603
994
618
776
715
776
719
111
75
94
83
Table 22.
Vibrational Frequency Comparison with Ab
Initio
Values
for Molecule 2
Ab Initio
Normal Mode
N-H str (as)
N-H str (s)
C-H str (as)
C-H str (as)
C-H str (s)
B-H str (as)
B-H str (as)
B-H str (s)
H-N-H bend
H-C-H bend
H-C-H bend
H-C-N bend
MM3
3400.2
3342.6
2978.2
2974.8
2870.5
2465.4
2462.9
2350.5
1621.4
1488.4
1427.0
1421.5
3389.2
3310.0
3095.2
3064.9
2967.9
2442.8
2431.3
2376.7
1625.2
1474.0
1468.9
1423.0
Difference
11.0
32.6
-117.0
-90.1
-97.4
22.6
31.6
-26.2
-3.8
14.4
-41.9
-1.5
NH2 twist
1336.4
1313.2
23.2
NH2 wag
1211.7
1267.5
-55.8
1263
BH3 umbrella
1159.3
1165.0
-5.7
1176
1167
1120
1116
Expt. 1 Expt. 2
3374
3267
3323
3175
3034
3010
2415
2405
2387
2367
1612
1470
1461
H-B-H bend
1155.1
1160.1
-5.0
BH3 rock
1103.1
1158.2
-55.1
C-N str + HCN bend
1088.8
1113.5
-24.7
NH2 twist + CH3 twist + BH3 twist1072.1
C-N str
966.8
1086.7
-14.6
1012.4
-45.6
1021
1029
NH2 twist + CH3 twist + BH3 twist822.1
916.2
-94.1
880
824
H-B-N bend
B-N str
H-B-N bend + H-N-B bend
B-N-C bend
H-C-N-B tor
H-B-N-C tor
867.1
648.6
640.6
313.5
245.7
164.7
-81.1
69.2
63.5
61.6
-1.1
27.2
667
647
726
636
57
75
786.0
717.8
704.1
375.1
244.6
191.9
RMS
-1
All values are in units of cm
Expt. 1 from ref. 36
Expt. 2 from ref. 37
52.7
Table 23.
Vibrational Frequency Comparison with Ab
Initio
Values
for Molecule 3
Normal Mode
N-H str
C-H str (as)
C-H str (as)
C-H str (as)
C-H str (as)
C-H str (s)
C-H str (s)
B-H str (as)
B-H str (as)
B-H str (s)
H-C-H bend
H-C-H bend
H-C-H bend
H-C-H bend
MM3
3349.7
2980.2
2978.9
2977.8
2975.7
2872.7
2872.4
2466.4
2464.6
2352.6
1526.9
1470.3
1448.8
1430.2
Ab Initio
CH3 umbrella
1419.6
1431.3
3333.4
3082.4
3081.2
3046.5
3045.8
2955.8
2953.0
2434.3
2424.4
2370.9
1476.4
1469.8
1460.6
1457.6
Difference Expt. 1 Expt. 2 Expt. 3
16.3 3324 3219 3236
-102.2 3002
3009
-102.3 2953
2953
-68.7
-70.1
-83.1 2811
2852
-80.6
32.1 2407
40.2 2401
-18.3 2384 2260 2261
50.5 1472
0.5 1461
1460
-11.8 1448
-27.4 1432
1430
-11.7
1410
1410
CH3 umbrella
1418.6
1406.6
12.0
H-N-C bend
H-N-B bend
C-N-C bend
1338.7
1325.9
1176.8
1400.1
1268.4
1222.4
-61.4
57.5
-45.6
1173
BH3 rock + NH(CH3)2 rock
1159.8
1169.4
-9.6
1151
1123
1113
1116
1027
1030
1232
H-B-H bend
1158.9
1164.6
-5.7
BH3 umbrella
1156.6
1157.7
-1.1
BH3 rock + NH(CH3)2 rock
1129.2
1145.2
-16.0
NH wag + BH3 wag
1053.6
1110.3
-56.7
CH3 wag
1030.3
1036.8
-6.5
1023
CH3 wag
1000.8
1012.0
-11.2
973
1167
1234
1172
1155
912
N-C str
933.0
917.4
15.6
926
934
934
BH3 twist
777.0
888.4
-111.4
872
893
891
BH3 wag
B-N str
C-N-C bend
724.5
859.4
-134.9
721.3
431.1
643.2
419.0
78.1
12.1
659
696
708
434
N(BH3)(CH3)2 umbrella
393.4
359.6
33.8
383
388
N(BH3)(CH3)2 rock
370.3
328.2
42.1
H-C-N-B tor
H-C-N-B tor
H-B-N-C tor
248.1
233.2
194.7
258.5
256.0
177.4
-10.4
-22.8
17.3
RMS
-1
All values are in units of cm
Expt. 1 from ref. 36
Expt. 2 from ref. 37
Expt. 3 from ref. 38
54.0
361
45
78
57
Table 24.
Vibrational Frequency Comparison with Ab
Initio
Values
for Molecule 4
Normal Mode
C-H str (as)
C-H str (as)
C-H str (as)
C-H str (as)
C-H str (as)
C-H str (as)
C-H str (s)
C-H str (s)
C-H str (s)
B-H str (as)
B-H str (as)
B-H str (s)
H-C-H bend
MM3
2981.6
2981.6
2981.1
2978.7
2978.7
2978.0
2874.9
2874.8
2874.8
2466.8
2466.8
2354.7
1505.4
Ab Initio
CH3 rock
1505.4
1466.0
CH3 rock
1475.6
1465.3
10.3
H-C-H bend
H-C-H bend
1436.8
1436.8
1452.3
1450.6
-15.5
-13.8
CH3 umbrella
1430.2
1441.4
-11.2
1400
CH3 rock
1430.2
1439.2
-9.0
1259
CH3 umbrella
1430.2
1402.6
27.6
1400
CH3 umbrella
1427.4
1400.7
26.7
N-C str
N-C str
1270.7
1270.7
1256.4
1255.7
14.3
15.0
N-(CH3)3 umbrella
H-B-H bend
H-B-H bend
H-B-H bend
1262.9
1238.2
24.7
1262
1255
1294
1173.0
1173.0
1062.6
1164.5
1163.4
1160.6
8.5
9.6
-98.0
1172
1169
1169
1164
908
913
1115
1127
CH3 wag
1062.6
1108.7
-46.1
CH3 wag
1049.4
1107.4
-58.0
1002
1112
CH3 twist
1012.8
1040.6
-27.8
N-C str
N-C str
BH3 wag
H-B-N bend
H-B-N bend
B-N str
1012.8
1001.2
11.6
1005
667
1002
995.0
997.8
-2.8
898.1
900.2
-2.1
843
850
913
910
728.7
895.3
-166.6
728.7
839.6
-110.9
742.4
442.6
433.7
433.7
354.6
354.6
271.7
271.7
249.0
200.7
632.8
431.1
428.1
422.3
329.6
328.2
294.7
285.6
262.4
144.5
109.6
11.5
5.6
11.4
25.0
26.4
-23.0
-13.9
-13.4
56.2
648
667
1250
680
426
440
440
343
448
351
C-N-C bend
C-N-C bend
C-N-C bend
C-N-B bend
C-N-B bend
H-C-N-B tor
H-C-N-B tor
H-C-N-B tor
H-B-N-C tor
3080.8
3077.6
3067.6
3044.1
3041.1
3038.0
2948.3
2943.2
2940.9
2427.6
2417.1
2365.2
1479.9
RMS
All values are in units of cm-1
Difference Expt. 1 Expt. 2 Expt. 3 Expt. 4
-99.2 3034 3040 3040 3018
-96.0 3002 2997 2997 3002
-86.5
3002
-65.4
-62.4
-60.0
-73.4 2944 2975 2970 2954
-68.4 2855 2850 2880 2922
-66.1
2850
39.2 2367 2372 2372 2360
49.7
-10.5 2270 2270 2266 2264
25.5 1485 1480 1445 1473
39.4
53.6
1463
1450
1403
1402
1402
1473
1467
1367
1115
279
75
75
144
61
Expt. 1 from ref. 36
Expt. 2 from ref. 37
Expt. 3 from ref. 38
Expt. 4 from ref. 39
Table 25.
Vibrational Frequency Comparison with Ab
Initio
Values
for Molecule 5
Normal Mode
O-H str
N-H str (as)
MM3
3589.7
N-H str (as)
N-H str (s)
B-H str (as)
B-H str (s)
H-N-H bend
C=O str + H-N-H bend
C=O str + H-N-H bend
3425.2
3372.5
3230.3
2467.0
2403.4
1737.4
1621.1
1618.7
NH3 umbrella
Ab Initio
3449.4
3445.3
Difference
140.3
3389.8
3281.5
2486.8
2440.3
1642.2
1624.9
1599.3
-20.1
-17.3
-51.2
-19.8
-36.9
95.2
-3.8
19.4
1463.7
1360.3
103.4
C-O str
H-B-H bend
1411.0
1213.9
1291.5
1163.5
119.5
50.4
BH2 wag + C-O-H bend
1111.6
1154.7
-43.1
C-O str + BH2 wag
1080.8
1074.9
5.9
BH2 twist + NH3 twist
970.3
1040.6
-70.3
BH2 rock
H-N-B bend
B-C str
B-N str
956.0
905.5
50.5
905.0
828.3
763.6
857.5
759.8
695.0
47.5
68.5
68.6
BH2 twist + NH3 twist + CO2H wag 686.8
692.5
-5.7
H-O-C-O out-of-plane
B-C-O bend
671.1
620.9
632.7
555.6
38.4
65.3
BH2 rock + CO2H wag
515.5
417.1
98.4
N-B-C bend + B-C-O bend
470.2
379.7
90.5
N-B-C=O composite bend 332.0
236.3
110.7
80.3
95.7
32.4
-3.3
N-B-C-O tor
H-N-B-C tor
143.1
77.0
RMS
-1
All values are in units of cm
65.7
Table 26.
Vibrational Frequency Comparison with Ab
Initio
Values
for Molecule 6
Normal Mode
O-H str
N-H str (as)
N-H str (s)
C-H str (as)
C-H str (as)
C-H str (s)
B-H str (as)
B-H str (s)
C=O str
H-N-H bend
H-C-H bend
MM3
3590.4
3388.0
3303.0
2985.1
2975.3
2874.2
2466.7
2401.5
1743.9
1570.1
1496.2
Ab Initio
3469.7
3372.5
3276.3
3099.0
3062.7
2966.9
2480.4
2429.1
1627.6
1587.4
1475.5
Difference
120.7
15.5
26.7
-113.9
-87.4
-92.7
-13.7
-27.6
116.3
-17.3
20.7
CH3 rock
1432.8
1467.9
-35.1
CH3 umbrella
1429.8
1421.5
8.3
NH2 twist
1424.2
1335.9
88.3
NH2 wag
C-O str
H-B-H bend
1351.9
1291.8
60.1
1238.5
1214.3
1282.6
1160.5
-44.1
53.8
BH2 wag
1147.7
1156.7
-9.0
CH3 wag + NH2 wag
1105.8
1125.4
-19.6
C-O str + BH2 wag
1094.3
1091.3
3.0
N-C str
1080.0
1018.4
61.6
NH2 twist + CH3 twist
1028.0
1008.7
19.3
BH2 twist
949.4
935.4
14.0
BH2 rock
841.3
853.0
-11.7
B-C str
B-N str
B-N str + O-C-O bend
H-O-C-O out-of-plane
B-C str + O-C-O bend
N-B-C-O out-of-plane
C-N-B bend
B-C-O bend
797.7
750.5
697.0
674.2
617.8
534.4
476.3
361.1
790.0
747.1
680.1
641.4
553.8
416.6
405.6
305.8
7.7
3.4
16.9
32.8
64.0
117.8
70.7
55.3
N-B-C=O composite bend
246.3
248.3
164.8
81.8
75.2
-2.0
14.6
65.8
9.8
H-C-N-B tor
N-B-C-O tor
C-N-B-C tor
179.4
147.6
85.0
RMS
-1
All values are in units of cm
56.4
Table 27.
Vibrational Frequency Comparison with Ab
Initio
Values
for Molecule 7
Normal Mode
O-H str
N-H str
C-H str (as)
C-H str (as)
C-H str (as)
C-H str (as)
C-H str (s)
C-H str (s)
B-H str (as)
B-H str (s)
C=O str
H-C-H bend
H-C-H bend
H-C-H bend
H-C-H bend
MM3
3591.0
3322.9
2993.5
2980.0
2978.4
2977.3
2879.5
2873.1
2464.1
2400.4
1747.4
1518.5
1481.3
1457.2
1436.3
Ab Initio
3418.0
3268.5
3085.6
3070.7
3055.8
3054.6
2966.6
2960.6
2459.7
2416.8
1621.0
1477.1
1470.5
1460.6
1454.2
Difference
173.0
54.4
-92.1
-90.7
-77.4
-77.3
-87.1
-87.5
4.4
-16.4
126.4
41.4
10.8
-3.4
-17.9
CH3 umbrella
1434.1
1431.6
2.5
CH3 umbrella
NH rock
NH wag + B-C str
C-O str
1421.6
1407.3
14.3
1416.3
1350.9
1302.2
1400.4
1306.6
1268.0
15.9
44.3
34.2
CH3 wag
H-B-H bend
C-O-H bend
1212.9
1223.7
-10.8
1176.4
1153.5
1160.5
1158.7
15.9
-5.2
N(CH3)2 rock + H-B-H bend
1137.4
1149.2
-11.8
NH wag + C-O str
1121.8
1114.6
7.2
BH2 wag + C-O str
N-C str (as)
1050.2
1047.2
3.0
1041.0
1035.2
5.8
CH3 twist
1027.0
1010.9
16.1
BH2 twist
N-C str (s)
973.6
949.5
24.1
956.9
916.4
40.5
BH2 rock
824.0
848.3
-24.3
B-C str
B-N str
H-O-C-O out-of-plane
O-C-O bend
C-N-C bend
786.6
714.8
674.6
641.6
540.5
761.5
736.0
636.1
574.0
439.4
25.1
-21.2
38.5
67.6
101.1
BH2 rock + CO2H wag
498.2
413.8
84.4
C-N-B bend
C-N-B bend
B-C-O bend
H-C-N-B tor
H-C-N-B tor
461.4
367.1
311.6
243.5
213.8
400.6
322.4
300.9
248.8
202.2
60.8
44.7
10.7
-5.3
11.6
N-B-C=O composite bend
190.3
161.9
76.6
62.0
28.4
64.3
16.6
N-B-C-O tor
C-N-B-C tor
140.9
78.6
RMS
-1
All values are in units of cm
55.4
Table 28.
Vibrational Frequency Comparison with Ab
Initio
Values
for Molecule 8
Normal Mode
O-H str
C-H str (as)
C-H str (as)
C-H str (as)
C-H str (as)
C-H str (as)
C-H str (as)
C-H str (s)
C-H str (s)
C-H str (s)
B-H str (as)
B-H str (s)
C=O str
H-C-H bend
H-C-H bend
H-C-H bend
H-C-H bend
H-C-H bend
MM3
3591.5
2999.5
2997.9
2981.4
2980.1
2978.9
2978.8
2882.7
2882.6
2874.7
2449.1
2389.1
1754.8
1515.2
1503.9
1476.3
1447.9
1440.6
Ab Initio
3421.2
3086.5
3083.5
3077.7
3053.5
3050.0
3046.5
2956.3
2951.2
2948.3
2457.2
2416.7
1638.6
1491.8
1473.7
1466.1
1455.6
1454.4
Difference
170.3
-87.0
-85.6
-96.3
-73.4
-71.1
-67.7
-73.6
-68.6
-73.6
-8.1
-27.6
116.2
23.4
30.2
10.2
-7.7
-13.8
CH3 umbrella
H-C-H bend
1438.1
1439.3
-1.2
1435.0
1438.2
-3.2
CH3 umbrella
1434.4
1401.0
33.4
CH3 umbrella
1430.8
1395.9
34.9
C-O str
1427.4
1263.8
163.6
CH3 wag + N-C str
1286.6
1250.2
36.4
CH3 wag + N-C str
1275.4
1249.6
25.8
B-N str + N(CH3)3 umbrella
1261.5
1247.9
13.6
BH2 wag + C-O-H bend
1215.2
1158.3
56.9
H-B-H bend
1184.4
1147.7
36.7
CH3 wag
1069.3
1115.5
-46.2
CH3 wag + C-O str
1062.1
1102.9
-40.8
BH2 wag + C-O str
1061.0
1043.2
17.8
CH3 twist
1049.6
1042.3
7.3
BH2 twist + CH3 wag
1023.9
1006.8
17.1
N-C str
N-C str
B-N str + N-C str
1012.4
1007.7
926.9
983.8
964.6
850.7
28.6
43.1
76.2
BH2 rock
803.9
847.1
-43.2
B-C str
B-N str
H-O-C-O out-of-plane
O-C-O bend
773.6
744.0
676.2
644.6
776.8
687.9
648.5
593.6
-3.2
56.1
27.7
51.0
B-C-O bend + N-(CH3)3 umbrella
C-N-C bend
C-N-C bend
C-N-C bend
C-N-B bend
B-C-O bend + C-N-B bend
H-C-N-B tor
B-C-O bend + H-C-N-B tor
538.0
483.7
54.3
527.6
457.0
445.5
364.3
348.9
306.3
280.0
448.2
419.2
417.5
329.1
312.8
291.0
282.2
79.4
37.8
28.0
35.2
36.1
15.3
-2.2
B-C=O bend
H-C-N-B tor
249.5
234.6
266.1
215.0
-16.6
19.6
N-B-C=O composite bend175.7
184.0
120.6
59.9
-8.3
54.3
12.8
C-N-B-C tor + N-B-C-O tor
N-B-C-O tor
174.9
72.7
RMS
-1
All values are in units of cm
57.0
Table 29.
Vibrational Frequency Comparison with Ab
Initio
Values
for Molecule 9
MM3
3422.3
3416.5
3322.9
2460.3
2396.5
Ab Initio
3426.9
3408.5
3290.9
2499.5
2446.7
Difference
-4.6
8.0
32.0
-39.2
-50.2
H-N-H bend
2173.2
1652.7
2043.6
1634.6
129.6
18.1
NH3 rock
1641.8
1628.3
13.5
NH3 umbrella
1478.7
1369.8
108.9
Normal Mode
N-H str (as)
N-H str (as)
N-H str (s)
B-H str (as)
B-H str (s)
C N str
H-B-H bend
1191.7
1179.8
11.9
BH2 wag
1057.4
1134.7
-77.3
NH3 twist + BH2 twist
963.2
1055.4
-92.2
BH2 twist
950.9
887.1
63.8
NH3 wag + BH2 wag
923.4
864.6
58.8
B-C str
B-N str
809.0
743.0
742.7
657.5
66.3
85.5
NH3 twist + BH2 twist
686.0
653.9
32.1
N-B-C bend
B-C N bend
586.8
444.1
142.7
343.6
236.3
303.5
201.5
40.1
34.8
N-B-C N composite bend
208.0
151.4
H-N-B-C tor
RMS
-1
All values are in units of cm
56.6
67.5
Table 30.
Vibrational Frequency Comparison with Ab
Initio
Values
for Molecule 10
MM3
3398.9
3343.2
2981.2
2974.8
2872.2
2458.8
2395.2
Ab Initio
3386.1
3295.1
3097.1
3072.2
2978.7
2487.8
2443.0
Difference
12.8
48.1
-115.9
-97.4
-106.5
-29.0
-47.8
H-N-H bend
2169.9
1635.8
2041.9
1616.5
128.0
19.3
CH3 rock
1496.6
1477.5
19.1
Normal Mode
N-H str (as)
N-H str (s)
C-H str (as)
C-H str (s)
C-H str (as)
B-H str (as)
B-H str (s)
C N str
H-C-H bend
1431.9
1470.2
-38.3
CH3 umbrella
1421.8
1426.4
-4.6
NH2 twist
1346.8
1311.4
35.4
NH2 wag
1233.6
1285.0
-51.4
H-B-H bend
1182.4
1178.0
4.4
BH2 wag
1104.0
1149.5
-45.5
H-B-N bend + H-C-N bend
1089.0
1117.5
-28.5
N-C str + NH2 twist
1080.8
1014.2
66.6
N-C str
1023.6
999.3
24.3
BH2 twist
954.8
932.5
22.3
BH2 rock
844.1
847.0
-2.9
B-C str
B-N str
B-N str + N-B-C bend
N-B-C bend
B-C N bend
793.6
736.2
696.2
582.3
788.3
710.7
650.8
469.9
5.3
25.5
45.4
112.4
378.0
313.1
64.9
B-C N bend + C-N-B bend
354.5
249.0
295.2
229.0
59.3
20.0
N-B-C N composite bend
186.4
142.5
103.6
43.9
-2.5
H-C-N-B tor
C-B-N-C tor
101.1
RMS
-1
All values are in units of cm
56.7
Table 31.
Vibrational Frequency Comparison with Ab
Initio
Values
for Molecule 11
Normal Mode
N-H str
C-H str (as)
C-H str (as)
C-H str (as)
C-H str (as)
C-H str (s)
C-H str (s)
B-H str (as)
B-H str (as)
MM3
3345.1
2983.1
2979.1
2978.4
2976.3
2875.1
2872.4
2458.3
2395.2
Ab Initio
3307.0
3090.6
3074.9
3057.0
3056.5
2965.0
2962.4
2464.7
2419.9
Difference
38.1
-107.5
-95.8
-78.6
-80.2
-89.9
-90.0
-6.4
-24.7
N str
2168.3
2038.4
129.9
CH3 rock
1523.2
1478.8
44.4
CH3 rock
H-C-H bend
H-C-H bend
1471.7
1471.3
0.4
1453.0
1434.4
1461.1
1458.3
-8.1
-23.9
CH3 umbrella
1419.6
1431.9
-12.3
CH3 umbrella
1418.7
1406.1
12.6
NH rock
NH wag
C-N-C bend
H-B-H bend
1346.4
1325.0
1196.0
1166.6
1399.6
1282.6
1221.7
1173.4
-53.2
42.4
-25.7
-6.8
BH2 wag + H-C-N bend
H-B-N bend + H-N-B bend
1153.8
1157.1
-3.3
1130.8
1132.8
-2.0
-25.6
C
BH2 wag
1053.1
1078.7
N-C str (as)
1032.4
1036.6
-4.2
CH3 wag + N-C str
1029.1
1007.6
21.5
BH2 twist
973.3
953.7
19.6
N-C str (s)
955.5
903.7
51.8
BH2 rock
802.1
821.9
-19.8
B-C str
B-N str
N-B-C bend
C-N-C bend
781.1
706.3
577.2
432.5
775.4
696.7
467.9
410.2
5.7
9.6
109.3
22.3
N(CH3)2 wag
388.9
355.5
33.4
B-C N bend
336.7
333.7
246.5
218.7
310.2
298.0
257.1
212.0
26.5
35.7
-10.6
6.7
N-B-C N composite bend
171.9
114.4
66.5
57.5
15.3
C-N-B bend
H-C-N-B tor
H-C-N-B tor
C-B-N-C tor
81.8
RMS
-1
All values are in units of cm
50.8
Table 32.
Vibrational Frequency Comparison with Ab
Initio
Values
for Molecule 12
Normal Mode
C-H str (as)
C-H str (as)
C-H str (as)
C-H str (as)
C-H str (as)
C-H str (as)
C-H str (s)
C-H str (s)
C-H str (s)
B-H str (as)
B-H str (s)
MM3
2986.2
2984.9
2981.3
2979.6
2978.9
2978.8
2877.5
2877.4
2874.8
2454.3
2392.8
Ab Initio
3080.1
3075.9
3074.0
3058.3
3053.7
3051.2
2965.1
2960.5
2957.8
2463.7
2417.8
Difference
-93.9
-91.0
-92.7
-78.7
-74.8
-72.4
-87.6
-83.1
-83.0
-9.4
-25.0
N str
H-C-H bend
2165.4
1508.4
2037.5
1482.9
127.9
25.5
CH3 rock
1502.6
1467.4
35.2
CH3 rock
H-C-H bend
H-C-H bend
1473.9
1466.9
7.0
1440.9
1438.5
1453.1
1452.2
-12.2
-13.7
CH3 umbrella
1434.2
1443.4
-9.2
CH3 rock
1431.9
1439.8
-7.9
CH3 umbrella
1431.0
1404.2
26.8
CH3 wag
1428.1
1403.3
24.8
N-C str + H-C-N bend 1274.4
N-C str + H-C-N bend 1271.9
1250.5
23.9
1249.2
22.7
N-(CH3)3 umbrella
1244.6
17.2
C
1261.8
H-B-H bend
1202.9
1175.4
27.5
BH2 wag
1063.5
1129.6
-66.1
CH3 wag
1061.8
1111.4
-49.6
BH2 wag + CH3 wag
1048.8
1083.3
-34.5
CH3 twist
1037.9
1042.5
-4.6
BH2 twist + N-C str
1012.5
1001.0
11.5
N-C str
1010.5
987.1
23.4
BH2 twist
985.9
953.9
32.0
B-N str + N-C str
918.6
841.5
77.1
BH2 rock
789.5
830.4
-40.9
B-C str
B-N str
N-B-C bend
C-N-C bend
C-N-C bend
752.8
705.0
591.0
440.7
432.7
784.2
664.7
507.2
426.6
421.6
-31.4
40.3
83.8
14.1
11.1
N-(CH3)3 umbrella + B-N str
415.2
377.5
37.7
B-C N bend + H-N-B-C tor
358.6
338.5
20.1
B-C N bend
341.2
318.0
274.3
265.8
225.9
308.1
296.2
285.8
275.5
203.5
33.1
21.8
-11.5
-9.7
22.4
C-N-B bend
H-C-N-B tor
H-C-N-B tor
H-C-N-B tor
N-B-C N composite bend
164.8
C-B-N-C tor
83.7
123.9
80.2
RMS
-1
All values are in units of cm
40.9
3.5
50.1
Table 33.
Vibrational Frequency Comparison with Ab
Initio
Values
for Molecule 13
Normal Mode
N-H str (as)
N-H str (s)
C-H str (as)
C-H str (as)
C-H str (as)
C-H str (s)
C-H str (s)
B-H str (as)
B-H str (as)
B-H str (s)
H-N-H bend
H-C-H bend
H-C-H bend
H-C-H bend
MM3
3401.4
3345.4
2969.2
2968.1
2932.6
2884.0
2870.3
2465.6
2462.9
2350.7
1633.9
1575.8
1463.7
1455.9
Ab Initio
3379.6
3299.0
3054.0
3038.3
3013.6
2992.6
2939.4
2438.5
2428.1
2374.3
1623.0
1480.2
1469.1
1466.7
Difference
21.8
46.4
-84.8
-70.2
-81.0
-108.6
-69.1
27.1
34.8
-23.6
10.9
95.6
-5.4
-10.8
CH3 umbrella
1433.1
1397.2
35.9
CH2 wag
1392.4
1356.7
35.7
NH2 twist + CH2 twist
1348.3
1337.9
10.4
NH2 twist + CH2 twist + CH3 twist
1304.0
1234.6
69.4
NH2 wag
1218.3
1229.3
-11.0
BH3 umbrella
H-B-H bend
H-B-H bend
C-N str
1160.6
1166.3
-5.7
1154.5
1123.5
1036.8
1159.3
1158.2
1102.9
-4.8
-34.7
-66.1
NH2 twist + CH2 twist + BH3 twist
1000.9
1092.8
-91.9
C-C str
992.8
1047.6
-54.8
NH2 twist + CH2 twist + CH3 twist + BH3 twist
927.8
941.2
-13.4
H-B-N bend + H-C-C bend
H-B-N bend + N-C-C bend
871.1
810.7
908.5
855.0
-37.4
-44.3
CH2 rock
B-N str
795.6
773.0
22.6
715.6
680.9
34.7
NH2 twist + BH3 twist
702.6
643.6
59.0
B-N-C bend + N-C-C bend
H-C-C-N tor
B-N-C bend
H-B-N-C tor
B-N-C-C tor
398.9
277.7
268.0
206.1
108.7
383.1
263.8
234.9
194.0
76.8
15.8
13.9
33.1
12.1
31.9
RMS
-1
All values are in units of cm
48.8
Table 34.
Vibrational Frequency Comparison with Ab
Initio
Values
for Molecule 14
Normal Mode
N-H str (as)
N-H str (s)
C-H str (as)
C-H str (as)
C-H str (as)
C-H str (as)
C-H str (as)
C-H str (s)
C-H str (s)
B-H str (as)
B-H str (as)
B-H str (s)
H-N-H bend
H-C-H bend
H-C-H bend
H-C-H bend
H-C-H bend
MM3
3401.5
3345.4
2970.2
2968.4
2934.0
2923.2
2883.1
2878.1
2866.1
2465.6
2462.9
2350.7
1635.4
1587.9
1457.1
1456.9
1451.3
Ab Initio
3377.7
3296.9
3041.1
3032.4
3025.4
2980.5
2966.6
2943.9
2922.2
2438.1
2426.4
2373.2
1621.2
1481.3
1471.6
1469.8
1465.1
Difference
23.8
48.5
-70.9
-64.0
-91.4
-57.3
-83.5
-65.8
-56.1
27.5
36.5
-22.5
14.2
106.6
-14.5
-12.9
-13.8
CH3 umbrella
1437.3
1395.0
42.3
CH2 wag + CH2 wag
1412.9
1374.0
38.9
NH2 twist + CH2 twist
1374.5
1336.3
38.2
NH2 wag + CH2 wag + CH2 wag
1341.3
1308.7
32.6
CH2 twist + CH2 twist
1316.0
1283.2
32.8
NH2 wag
1244.0
1213.3
30.7
CH2 twist + CH2 twist + CH3 twist
1204.8
1210.8
-6.0
BH3 umbrella
H-B-H bend
H-B-H bend
C-C str
1160.1
1165.0
-4.9
1154.4
1098.2
1052.3
1158.8
1158.0
1107.4
-4.4
-59.8
-55.1
NH2 twist + CH2 twist + BH3 twist
1041.9
1096.9
-55.0
C-N str
C-N str + C-C str
1004.5
981.2
1058.1
1019.2
-53.6
-38.0
NH2 twist + CH2 twist + CH2 twist +
+ CH3 twist + BH3 twist
H-B-N bend + H-C-C bend
H-B-N bend + N-C-C bend
923.5
960.5
-37.0
897.6
816.7
918.4
847.2
-20.8
-30.5
CH2 rock
809.6
845.5
-35.9
CH2 rock + CH2 rock
B-N str
784.2
734.5
49.7
720.9
698.1
22.8
NH2 twist + BH3 twist
C-C-C bend
B-N-C bend
H-C-C-C tor
H-B-N-C tor
C-C-C bend + B-N-C bend
C-C-C-N tor
B-N-C-C tor
702.5
641.0
61.5
399.5
359.9
232.6
217.2
197.9
116.0
102.7
385.3
342.5
228.4
201.2
166.3
104.0
63.6
14.2
17.4
4.2
16.0
31.6
12.0
39.1
RMS
-1
All values are in units of cm
44.5