grafton_supp. 46KB Jun 05 2011 09:30:46 PM

Table VI. Mass-weighted cartesian displacement coordinates (in angstroms)
calculated for benzene. Mode number and calculated frequency are listed
across the top.
---------------------------------------------------------

6

1

6

1

6

1

6

1

6

1

6

1

x
y
z
x
y
z
x
y
z
x
y
z

x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y

z
x
y
z

1
2
3
4
5
6
7
8
9
10
0
0
0
14
14

18
415
415
622
622
--------------------------------------------------------.00 -.09
.38
.00
.00 -.36
.00
.00 -.19
.11
.00
.38
.09
.00
.00
.00
.00
.00 -.26 -.44

.39
.00
.00 -.51
.08
.00
.08 -.48
.00
.00
.00 -.03
.11
.00
.00 -.19
.00
.00
.08 -.05
.00
.11
.03
.00
.00

.00
.00
.00 -.07 -.13
.11
.00
.00 -.26
.04
.00
.05 -.30
.00
.00
.00 -.09
.38
.00
.00 -.18
.00
.00 -.12
.44
.00
.38

.09
.00
.00
.31
.00
.00 -.29
.13
.39
.00
.00 -.32 -.40
.00 -.46
.17
.00
.00
.00 -.03
.11
.00
.00 -.09
.00
.00 -.10

.09
.00
.11
.03
.00
.00
.16
.00
.00
.03
.10
.11
.00
.00 -.17 -.21
.00 -.29
.11
.00
.00
.00 -.09
.38

.00
.00
.18
.00
.00
.44
.10
.00
.38
.09
.00
.00
.31
.00
.00 -.25
.19
.39
.00
.00
.18 -.48

.00
.38
.31
.00
.00
.00 -.03
.11
.00
.00
.09
.00
.00
.13 -.05
.00
.11
.03
.00
.00
.16
.00

.00 -.07 -.08
.11
.00
.00
.09 -.25
.00
.24
.19
.00
.00
.00 -.09
.38
.00
.00
.36
.00
.00
.19 -.11
.00
.38
.09
.00
.00
.00
.00
.00
.26
.44
.39
.00
.00
.51 -.08
.00
.08 -.48
.00
.00
.00 -.03
.11
.00
.00
.19
.00
.00 -.08
.05
.00
.11
.03
.00
.00
.00
.00
.00
.07
.13
.11
.00
.00
.26 -.04
.00
.05 -.30
.00
.00
.00 -.09
.38
.00
.00
.18
.00
.00
.12 -.44
.00
.38
.09
.00
.00 -.31
.00
.00
.29 -.13
.39
.00
.00
.32
.40
.00 -.46
.17
.00
.00
.00 -.03
.11
.00
.00
.09
.00
.00
.10 -.09
.00
.11
.03
.00
.00 -.16
.00
.00 -.03 -.10
.11
.00
.00
.17
.21
.00 -.29
.11
.00
.00
.00 -.09
.38
.00
.00 -.18
.00
.00 -.44 -.10
.00
.38
.09
.00
.00 -.31
.00
.00
.25 -.19
.39
.00
.00 -.18
.48
.00
.38
.31
.00
.00
.00 -.03
.11
.00
.00 -.09
.00
.00 -.13
.05
.00
.11
.03
.00
.00 -.16
.00
.00
.07
.08
.11
.00
.00 -.09
.25
.00
.24
.19
.00
.00
---------------------------------------------------------

6

1

6

x
y
z
x
y
z
x

11
12
13
14
15
16
17
18
19
20
694
718
864
864
969
969 1011 1020 1020 1069
--------------------------------------------------------.00
.00
.00
.00
.00
.00
.00
.00
.00 -.07
.00
.00
.00
.00
.00
.00
.00 -.39
.39 -.30
-.11
.37
.03
.26
.30 -.07 -.18
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00 -.13
.00
.00
.00
.00
.00
.00
.00 -.11
.12 -.09
.39
.18 -.05 -.51 -.48
.12
.37
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.34
.34 -.16

1

6

1

6

1

6

1

6

1

y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z

.00
-.11
.00
.00
.39
.00
.00
-.11
.00
.00
.39
.00
.00
-.11
.00
.00
.39
.00
.00
-.11
.00
.00
.39
.00
.00
-.11
.00
.00
.39

.00
-.37
.00
.00
-.18
.00
.00
.37
.00
.00
.18
.00
.00
-.37
.00
.00
-.18
.00
.00
.37
.00
.00
.18
.00
.00
-.37
.00
.00
-.18

.00
.24
.00
.00
-.47
.00
.00
.21
.00
.00
-.42
.00
.00
-.03
.00
.00
.05
.00
.00
-.24
.00
.00
.47
.00
.00
-.21
.00
.00
.42

.00
.11
.00
.00
-.21
.00
.00
-.16
.00
.00
.30
.00
.00
-.26
.00
.00
.51
.00
.00
-.11
.00
.00
.21
.00
.00
.16
.00
.00
-.30

.00
-.08
.00
.00
.14
.00
.00
-.21
.00
.00
.34
.00
.00
.30
.00
.00
-.48
.00
.00
-.08
.00
.00
.14
.00
.00
-.21
.00
.00
.34

.00
.29
.00
.00
-.47
.00
.00
-.22
.00
.00
.35
.00
.00
-.07
.00
.00
.12
.00
.00
.29
.00
.00
-.47
.00
.00
-.22
.00
.00
.35

.00
.18
.00
.00
-.37
.00
.00
-.18
.00
.00
.37
.00
.00
.18
.00
.00
-.37
.00
.00
-.18
.00
.00
.37
.00
.00
.18
.00
.00
-.37

.20
.00
.10
.06
.00
-.34
.20
.00
-.10
.06
.00
.00
-.39
.00
.00
-.11
.00
.34
.20
.00
.10
.06
.00
-.34
.20
.00
-.10
.06
.00

.19
.00
.11
.06
.00
.34
-.19
.00
.11
-.06
.00
.00
-.39
.00
.00
-.12
.00
-.34
-.19
.00
-.11
-.06
.00
-.34
.19
.00
-.11
.06
.00

.16
.00
-.22
.35
.00
.28
.01
.00
.20
.20
.00
-.07
-.30
.00
-.13
-.09
.00
-.16
.16
.00
-.22
.35
.00
.28
.01
.00
.20
.20
.00

---------------------------------------------------------

6

1

6

1

6

1

6

1

x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x

21
22
23
24
25
26
27
28
29
30
1069 1186 1208 1208 1357 1388 1532 1532 1656 1656
---------------------------------------------------------.21 -.11 -.14 -.15
.39 -.19
.11
.34 -.24 -.43
.10
.00 -.01
.01
.00
.00
.22 -.07
.19 -.11
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
-.40 -.39 -.36 -.40 -.11
.36 -.12 -.36
.09
.16
.03
.00
.00
.00
.00
.00
.08 -.02
.06 -.04
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.24
.06
.10 -.03 -.20 -.09
.22 -.15
.25
.20
.19 -.10 -.17
.03
.34
.16 -.28 -.18 -.43
.11
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.04
.20
.26 -.06
.06
.18 -.17 -.11 -.09
.06
.12 -.34 -.46
.10 -.10 -.31
.33
.03
.16
.04
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.10
.06
.04 -.09 -.20
.09 -.27
.00 -.04 -.31
-.25
.10
.05 -.17 -.34
.16 -.13
.31
.31 -.31
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
-.10
.20
.08 -.26
.06 -.18
.08 -.19 -.10
.05
-.30
.34
.14 -.45
.10 -.31
.25 -.22 -.05
.15
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
-.21 -.11
.14
.15
.39
.19
.11
.34
.24
.43
.10
.00
.01 -.01
.00
.00
.22 -.07 -.19
.11
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
-.40 -.39
.36
.40 -.11 -.36 -.12 -.36 -.09 -.16

6

1

6

1

y
z
x
y
z
x
y
z
x
y
z
x
y
z

.03
.00
.24
.19
.00
.04
.12
.00
.10
-.25
.00
-.10
-.30
.00

.00
.00
.06
-.10
.00
.20
-.34
.00
.06
.10
.00
.20
.34
.00

.00
.00
-.10
.17
.00
-.26
.46
.00
-.04
-.05
.00
-.08
-.14
.00

.00
.00
.03
-.03
.00
.06
-.10
.00
.09
.17
.00
.26
.45
.00

.00
.00
-.20
.34
.00
.06
-.10
.00
-.20
-.34
.00
.06
.10
.00

.00
.00
.09
-.16
.00
-.18
.31
.00
-.09
-.16
.00
.18
.31
.00

.08
.00
.22
-.28
.00
-.17
.33
.00
-.27
-.13
.00
.08
.25
.00

-.02
.00
-.15
-.18
.00
-.11
.03
.00
.00
.31
.00
-.19
-.22
.00

-.06
.00
-.25
.43
.00
.09
-.16
.00
.04
-.31
.00
.10
.05
.00

.04
.00
-.20
-.11
.00
-.06
-.04
.00
.31
.31
.00
-.05
-.15
.00

----------------------------------

6

1

6

1

6

1

6

1

6

1

6

1

x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z

31
32
33
34
35
36
3174 3183 3183 3199 3199 3210
---------------------------------.00
.00
.01
.00 -.01
.00
-.11 -.14
.09
.16
.06 -.12
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.39
.46 -.30 -.52 -.19
.39
.00
.00
.00
.00
.00
.00
.10 -.01 -.14
.03
.14 -.11
.06
.00 -.08
.01
.09 -.06
.00
.00
.00
.00
.00
.00
-.34
.03
.48 -.09 -.47
.34
-.20
.01
.28 -.04 -.27
.19
.00
.00
.00
.00
.00
.00
-.10
.12
.07 -.12
.09 -.11
.06 -.08 -.03
.06 -.06
.06
.00
.00
.00
.00
.00
.00
.34 -.43 -.22
.37 -.31
.34
-.20
.25
.12 -.21
.18 -.19
.00
.00
.00
.00
.00
.00
.00
.00 -.01
.00 -.01
.00
-.11
.14 -.09
.16
.06
.12
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.39 -.46
.30 -.52 -.19 -.39
.00
.00
.00
.00
.00
.00
.10
.01
.14
.03
.14
.11
.06
.00
.08
.01
.09
.06
.00
.00
.00
.00
.00
.00
-.34 -.03 -.48 -.09 -.47 -.34
-.20 -.01 -.28 -.04 -.27 -.19
.00
.00
.00
.00
.00
.00
-.10 -.12 -.07 -.12
.09
.11
.06
.08
.03
.06 -.06 -.06
.00
.00
.00
.00
.00
.00
.34
.43
.22
.37 -.31 -.34
-.20 -.25 -.12 -.21
.18
.19
.00
.00
.00
.00
.00
.00
---------------------------------------------------------

Table VII. Mass-weighted cartesian displacement coordinates (in angstroms)
calculated for phenol. Mode number and calculated frequency are listed
across the top.
---------------------------------------------------------

6

8

6

1

6

1

6

1

6

1

6

1

1

x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z

1
2
3
4
5
6
7
8
9
10
0
0
0
6
10
16
234
357
407
422
---------------------------------------------------------.35 -.06
.00
.00 -.19
.00
.00
.00 -.34
.00
-.06
.35
.00
.00
.00
.00
.00
.00 -.02
.00
.00
.00
.36 -.23
.00
.02 -.22
.01
.00 -.02
-.41 -.07
.00
.00 -.55
.00
.00
.00
.62
.00
-.07
.41
.00
.00
.01
.00
.00
.00 -.05
.00
.00
.00
.41 -.65
.00
.08
.51 -.29
.00 -.01
-.35 -.06
.00
.00 -.04
.00
.00
.00 -.33
.00
-.06
.35
.00
.00 -.25
.00
.00
.00 -.09
.00
.00
.00
.36 -.09
.00 -.44 -.42 -.02
.00
.43
-.10 -.02
.00
.00 -.04
.00
.00
.00 -.13
.00
-.02
.10
.00
.00 -.13
.00
.00
.00 -.09
.00
.00
.00
.10 -.07
.00 -.22 -.17 -.06
.00
.25
-.35 -.06
.00
.00
.24
.00
.00
.00
.04
.00
-.06
.35
.00
.00 -.25
.00
.00
.00 -.16
.00
.00
.00
.36
.26
.00 -.46
.00 -.01
.00 -.42
-.10 -.02
.00
.00
.10
.00
.00
.00
.05
.00
-.02
.10
.00
.00 -.13
.00
.00
.00 -.11
.00
.00
.00
.10
.11
.00 -.24
.02 -.01
.00 -.26
-.35 -.06
.00
.00
.39
.00
.00
.00
.15
.00
-.06
.35
.00
.00
.00
.00
.00
.00
.01
.00
.00
.00
.36
.47
.00 -.04
.42 -.02
.00
.00
-.10 -.02
.00
.00
.18
.00
.00
.00
.08
.00
-.02
.10
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.10
.21
.00 -.02
.27 -.01
.00 -.01
-.35 -.06
.00
.00
.24
.00
.00
.00
.05
.00
-.06
.35
.00
.00
.25
.00
.00
.00
.16
.00
.00
.00
.36
.32
.00
.42
.00
.02
.00
.43
-.10 -.02
.00
.00
.10
.00
.00
.00
.05
.00
-.02
.10
.00
.00
.13
.00
.00
.00
.11
.00
.00
.00
.10
.14
.00
.22
.03
.03
.00
.27
-.35 -.06
.00
.00 -.05
.00
.00
.00 -.32
.00
-.06
.35
.00
.00
.25
.00
.00
.00
.09
.00
.00
.00
.36 -.02
.00
.45 -.42
.07
.00 -.43
-.10 -.02
.00
.00 -.05
.00
.00
.00 -.14
.00
-.02
.10
.00
.00
.13
.00
.00
.00
.11
.00
.00
.00
.10 -.04
.00
.23 -.16
.07
.00 -.24
-.10 -.02
.00
.00 -.16
.00
.00
.00
.24
.00
-.02
.10
.00
.00 -.05
.00
.00
.00
.21
.00
.00
.00
.10 -.20
.00 -.08
.20
.95
.00
.05
---------------------------------------------------------

6

x
y
z

11
12
13
14
15
16
17
18
19
20
518
536
633
700
763
824
833
885
952
980
--------------------------------------------------------.00
.01
.17
.00
.00
.00
.00
.00
.00
.00
.00 -.35
.00
.00
.00
.00
.00
.00
.00
.00
-.60
.00
.00
.35
.48
.01
.00
.24 -.05
.02

8

6

1

6

1

6

1

6

1

6

1

1

x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z

.00
.00
.19
.00
.00
-.03
.00
.00
.22
.00
.00
.28
.00
.00
.30
.00
.00
-.40
.00
.00
-.12
.00
.00
.26
.00
.00
.30
.00
.00
-.01
.00
.00
.23
.00
.00
.05

-.01
-.58
.00
-.20
.08
.00
-.01
.12
.00
-.20
.17
.00
-.02
-.02
.00
-.01
.47
.00
.00
.14
.00
.19
.17
.00
.01
-.03
.00
.23
.08
.00
.01
.12
.00
.00
-.14
.00

.14
.01
.00
.24
-.33
.00
.10
-.04
.00
-.33
-.38
.00
-.12
-.06
.00
-.18
.00
.00
.13
.00
.00
-.34
.37
.00
-.12
.06
.00
.24
.34
.00
.10
.05
.00
.04
.01
.00

.00
.00
-.01
.00
.00
-.22
.00
.00
-.38
.00
.00
.39
.00
.00
-.03
.00
.00
-.32
.00
.00
-.33
.00
.00
.38
.00
.00
-.01
.00
.00
-.25
.00
.00
-.33
.00
.00
-.01

.00
.00
-.10
.00
.00
-.23
.00
.00
.21
.00
.00
-.09
.00
.00
.41
.00
.00
-.27
.00
.00
.51
.00
.00
-.05
.00
.00
.34
.00
.00
-.16
.00
.00
.07
.00
.00
-.03

.00
.00
-.01
.00
.00
-.33
.00
.00
.60
.00
.00
-.12
.00
.00
.23
.00
.00
.08
.00
.00
-.17
.00
.00
.20
.00
.00
-.38
.00
.00
.22
.00
.00
-.44
.00
.00
.05

.00
-.49
.00
.28
.13
.00
.07
.01
.00
.37
.24
.00
.04
.20
.00
.00
-.25
.00
.00
-.07
.00
-.38
.24
.00
-.04
.20
.00
-.27
.13
.00
-.07
.01
.00
.01
-.09
.00

.00
.00
-.06
.00
.00
-.27
.00
.00
.39
.00
.00
.12
.00
.00
-.21
.00
.00
.26
.00
.00
-.45
.00
.00
-.06
.00
.00
.11
.00
.00
-.32
.00
.00
.52
.00
.00
-.02

.00
.00
.01
.00
.00
-.16
.00
.00
.28
.00
.00
.34
.00
.00
-.61
.00
.00
-.11
.00
.00
.20
.00
.00
-.23
.00
.00
.38
.00
.00
.22
.00
.00
-.34
.00
.00
.01

.00
.00
.01
.00
.00
.03
.00
.00
-.13
.00
.00
-.16
.00
.00
.36
.00
.00
.24
.00
.00
-.46
.00
.00
-.30
.00
.00
.59
.00
.00
.14
.00
.00
-.32
.00
.00
.00

---------------------------------------------------------

6

8

6

1

6

x
y
z
x
y
z
x
y
z
x
y
z
x
y
z

21
22
23
24
25
26
27
28
29
30
1015 1053 1104 1188 1202 1212 1305 1368 1386 1521
---------------------------------------------------------.01
.02 -.16 -.06
.00 -.32 -.09 -.16 -.35 -.33
-.02 -.02 -.02
.05 -.05
.13 -.67 -.01
.01 -.09
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
-.01
.01
.00 -.03 -.02 -.19 -.03 -.02
.14
.11
-.02
.06 -.01 -.06
.02 -.23
.39
.02
.07
.07
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
-.50 -.14
.15
.05
.07
.15 -.03
.19
.02
.13
.24 -.13 -.29 -.01
.17
.05 -.16
.37
.09 -.20
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
-.18 -.15 -.11
.08
.25
.13
.17 -.16
.10
.11
.02 -.24 -.37
.11
.45
.16
.24 -.28
.20
.05
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.12
.38
.21
.06
.13
.01
.17
.11
.18
.02
.04
.04
.15 -.11 -.15 -.05
.13 -.21 -.29
.34
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00

1

6

1

6

1

6

1

1

x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z

.04
-.01
.00
-.01
-.49
.00
-.01
-.15
.00
-.10
.04
.00
-.04
-.02
.00
.52
.24
.00
.18
.03
.00
.01
.03
.00

.25
-.22
.00
.03
.39
.00
.04
.13
.00
-.42
.06
.00
-.24
-.18
.00
.10
-.16
.00
.19
-.31
.00
-.01
-.01
.00

-.02
.19
.00
-.26
.04
.00
-.43
.01
.00
.11
-.15
.00
-.08
-.26
.00
.15
.25
.00
-.13
.36
.00
.06
.16
.00

.19
-.32
.00
-.21
.01
.00
-.63
.00
.00
.12
.13
.00
.25
.42
.00
.05
-.02
.00
.17
-.26
.00
.04
.11
.00

.28
-.46
.00
-.02
-.02
.00
-.06
-.01
.00
-.12
-.10
.00
-.20
-.32
.00
-.04
.11
.00
-.22
.36
.00
.01
.05
.00

-.08
.13
.00
.01
.03
.00
.20
.01
.00
.07
-.01
.00
-.07
-.17
.00
.14
-.05
.00
.18
-.24
.00
.24
.67
.00

-.06
.23
.00
.00
.00
.00
.00
.01
.00
-.14
.16
.00
.04
.20
.00
.09
-.18
.00
-.06
.08
.00
.02
.18
.00

.06
-.11
.00
-.43
.01
.00
.29
.01
.00
.09
.21
.00
.07
.14
.00
.20
-.39
.00
-.16
.24
.00
-.01
-.02
.00

-.16
.27
.00
-.08
-.01
.00
-.19
-.01
.00
.20
.29
.00
-.18
-.35
.00
-.02
-.02
.00
.13
-.22
.00
-.14
-.41
.00

.20
-.21
.00
-.36
-.07
.00
.40
-.02
.00
.16
-.21
.00
.12
.04
.00
-.01
.31
.00
.18
-.19
.00
-.07
-.21
.00

---------------------------------------------------------

6

8

6

1

6

1

6

1

6

x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z

31
32
33
34
35
36
37
38
39
1551 1657 1670 3164 3185 3194 3209 3217 3751
---------------------------------------------------------.09
.46
.28
.01
.00
.00
.01
.01 -.01
.38
.15 -.31
.01
.00
.00
.00 -.01
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.04 -.07 -.05
.00
.00
.00
.00
.00 -.22
-.10 -.05
.03
.00
.00
.00
.00
.00
.09
.00
.00
.00
.00
.00
.00
.00
.00
.00
-.21 -.30 -.04 -.24
.05 -.06 -.02
.01
.00
-.22 -.31
.32
.13 -.03
.04
.02 -.01
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.13
.04 -.10
.80 -.16
.18
.08 -.04
.00
.30
.15 -.06 -.44
.09 -.10 -.05
.02
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.27
.19
.23
.07
.09 -.18 -.11
.05
.00
-.20
.09 -.40
.03
.06 -.11 -.06
.02
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
-.09
.05 -.08 -.25 -.31
.62
.35 -.14
.00
.25
.04
.14 -.14 -.18
.36
.20 -.08
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
-.12 -.41 -.23
.00
.00
.01
.01
.00
.00
.24 -.10
.17 -.02 -.15
.06 -.22
.11
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.10
.14
.07
.00 -.01
.00 -.01
.00
.00
.08 -.03
.06
.06
.52 -.19
.70 -.34
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
-.19
.30
.05 -.01 -.17 -.14
.05 -.11
.00
-.32
.33 -.28
.01
.10
.08 -.01
.07
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00

1

6

1

1

x
y
z
x
y
z
x
y
z
x
y
z

.16 -.05
.08
.04
.58
.47 -.14
.34
.00
.30 -.15
.03 -.02 -.33 -.26
.07 -.19
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.22 -.20 -.26
.00
.05
.05 -.12 -.20
.00
-.06 -.13
.42
.00
.03
.02 -.07 -.13
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
-.06 -.07
.09 -.01 -.17 -.17
.40
.67
.00
.20 -.03 -.15
.00 -.10 -.10
.24
.41
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
-.03
.05
.04
.00
.00
.00
.00
.00
.90
-.13
.13
.12 -.01
.00
.00
.00
.00 -.36
.00
.00
.00
.00
.00
.00
.00
.00
.00
---------------------------------------------------------

Table VIII. Mass-weighted cartesian displacement coordinates (in angstroms)
calculated for phenol-d5. Mode number and calculated frequency are listed
across the top.
---------------------------------------------------------

6

8

6

1

6

1

6

1

6

1

6

1

x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x

1
2
3
4
5
6
7
8
9
10
0
0
0
6
10
15
220
354
371
389
--------------------------------------------------------.22
.00
.27
.00 -.19
.00
.00
.00
.00
.30
.27
.00 -.22
.00
.00
.00
.00
.00
.00
.02
.00
.35
.00 -.23
.00
.02 -.17
.01 -.02
.00
.25
.00
.31
.00 -.53
.00
.00
.00
.00 -.64
.31
.00 -.25
.00
.01
.00
.00
.00
.00
.05
.00
.40
.00 -.64
.00
.08
.53 -.28 -.07
.00
.22
.00
.27
.00 -.05
.00
.00
.00
.00
.31
.27
.00 -.22
.00 -.24
.00
.00
.00
.00
.06
.00
.35
.00 -.10
.00 -.40 -.38 -.07
.34
.00
.09
.00
.11
.00 -.06
.00
.00
.00
.00
.18
.11
.00 -.09
.00 -.17
.00
.00
.00
.00
.12
.00
.14
.00 -.10
.00 -.29 -.23 -.16
.33
.00
.22
.00
.27
.00
.22
.00
.00
.00
.00 -.02
.27
.00 -.22
.00 -.23
.00
.00
.00
.00
.13
.00
.35
.00
.24
.00 -.42 -.03
.09 -.33
.00
.09
.00
.11
.00
.13
.00
.00
.00
.00 -.06
.11
.00 -.09
.00 -.17
.00
.00
.00
.00
.14
.00
.14
.00
.14
.00 -.31
.02
.07 -.35
.00
.22
.00
.27
.00
.36
.00
.00
.00
.00 -.11
.27
.00 -.22
.00
.00
.00
.00
.00
.00 -.01
.00
.35
.00
.44
.00 -.04
.36 -.02 -.01
.00
.09
.00
.11
.00
.23
.00
.00
.00
.00 -.10
.11
.00 -.09
.00
.00
.00
.00
.00
.00
.00
.00
.14
.00
.29
.00 -.02
.35 -.02 -.01
.00
.22
.00
.27
.00
.22
.00
.00
.00
.00 -.03
.27
.00 -.22
.00
.24
.00
.00
.00
.00 -.13
.00
.35
.00
.30
.00
.38 -.03 -.07
.35
.00
.09
.00
.11
.00
.13
.00
.00
.00
.00 -.06
.11
.00 -.09
.00
.17
.00
.00
.00
.00 -.14
.00
.14
.00
.19
.00
.28
.01 -.03
.37
.00
.22
.00
.27
.00 -.05
.00
.00
.00
.00
.29
.27
.00 -.22
.00
.23
.00
.00
.00
.00 -.06
.00
.35
.00 -.03
.00
.41 -.38
.12 -.34
.00
.09
.00
.11
.00 -.07
.00
.00
.00
.00
.20

1

y
z
x
y
z

.11
.00
.06
.08
.00

.00
.14
.00
.00
.10

-.09
.00
.08
-.06
.00

.00
-.06
.00
.00
-.19

.17
.00
-.15
-.05
.00

.00
.30
.00
.00
-.07

.00
-.22
.00
.00
.20

.00
.17
.00
.00
.91

.00
-.31
.00
.00
.26

-.14
.00
-.24
-.20
.00

---------------------------------------------------------

6

8

6

1

6

1

6

1

6

1

6

1

1

x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z

11
12
13
14
15
16
17
18
19
20
443
522
563
607
633
645
754
768
771
803
--------------------------------------------------------.00
.01
.00
.15
.00
.00
.00
.00
.00
.00
.00 -.36
.00
.00
.00
.00
.00
.00 -.06
.00
-.49
.00
.08
.00
.41 -.12
.52
.17
.00
.27
.00 -.02
.00
.14
.00
.00
.00
.00
.00
.00
.00 -.57
.00
.00
.00
.00
.00
.00 -.41
.00
.18
.00 -.10
.00 -.06
.03 -.11 -.04
.00 -.04
.00 -.20
.00
.22
.00
.00
.00
.00
.25
.00
.00
.07
.00 -.30
.00
.00
.00
.00
.07
.00
-.13
.00
.02
.00
.09
.38 -.43
.18
.00 -.24
.00
.01
.00
.14
.00
.00
.00
.00
.15
.00
.00
.18
.00 -.05
.00
.00
.00
.00
.09
.00
.33
.00
.42
.00 -.39 -.38
.27 -.17
.00
.10
.00 -.20
.00 -.33
.00
.00
.00
.00
.20
.00
.00
.15
.00 -.35
.00
.00
.00
.00
.16
.00
.11
.00 -.36
.00 -.05
.20
.11 -.48
.00
.31
.00 -.02
.00 -.18
.00
.00
.00
.00 -.13
.00
.00 -.04
.00 -.08
.00
.00
.00
.00
.44
.00
.44
.00 -.04
.00
.34 -.39 -.03
.49
.00 -.19
.00 -.01
.00 -.17
.00
.00
.00
.00
.00
.00
.00
.44
.00
.00
.00
.00
.00
.00 -.28
.00
-.30
.00
.08
.00 -.43
.06
.26
.23
.00 -.38
.00 -.01
.00
.24
.00
.00
.00
.00
.00
.00
.00
.19
.00
.00
.00
.00
.00
.00 -.12
.00
-.05
.00
.66
.00
.35
.02 -.33 -.21
.00
.22
.00
.19
.00 -.33
.00
.00
.00
.00 -.20
.00
.00
.14
.00
.34
.00
.00
.00
.00
.16
.00
.09
.00 -.33
.00 -.09 -.24 -.27
.23
.00
.46
.00
.02
.00 -.19
.00
.00
.00
.00
.11
.00
.00 -.05
.00
.07
.00
.00
.00
.00
.42
.00
.42
.00 -.08
.00
.42
.24
.37 -.23
.00 -.34
.00
.22
.00
.22
.00
.00
.00
.00 -.24
.00
.00
.07
.00
.31
.00
.00
.00
.00
.07
.00
-.10
.00
.09
.00 -.06 -.31 -.22 -.36
.00 -.38
.00 -.01
.00
.14
.00
.00
.00
.00 -.16
.00
.00
.19
.00
.05
.00
.00
.00
.00
.11
.00
.33
.00
.33
.00 -.23
.52
.11
.32
.00
.24
.00
.00
.00
.04
.00
.00
.00
.00
.01
.00
.00 -.14
.00
.02
.00
.00
.00
.00 -.08
.00
.03
.00 -.01
.00 -.05 -.07 -.03 -.02
.00 -.01
---------------------------------------------------------

6

x

21
22
23
24
25
26
27
28
29
30
835
855
862
893
974 1042 1219 1239 1366 1417
--------------------------------------------------------.01 -.02 -.05
.00 -.01
.33
.18 -.20 -.28 -.32

8

6

1

6

1

6

1

6

1

6

1

1

y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z

-.01
.00
.01
.08
.00
.12
-.12
.00
-.10
-.33
.00
.02
.03
.00
-.18
.34
.00
-.05
-.04
.00
-.10
-.02
.00
.13
-.13
.00
-.15
-.42
.00
.09
.11
.00
-.29
.59
.00
.00
.01
.00

.01
.00
.01
-.18
.00
-.10
.01
.00
-.36
-.56
.00
.22
.20
.00
.00
.27
.00
.03
.14
.00
.19
.07
.00
-.19
.13
.00
-.17
-.09
.00
.08
.01
.00
.26
-.37
.00
.01
-.04
.00

.00
.00
-.03
.05
.00
-.08
.14
.00
.09
.29
.00
-.09
.01
.00
-.16
.20
.00
.14
-.03
.00
.81
-.01
.00
.02
-.10
.00
-.11
-.25
.00
-.13
-.15
.00
-.08
-.03
.00
-.01
.01
.00

.02
.00
.00
-.17
.00
.13
.09
.00
.12
.14
.00
.37
.10
.00
.40
-.35
.00
.00
-.01
.00
.00
.00
.00
-.38
.09
.00
-.39
-.34
.00
-.13
.08
.00
-.12
.12
.00
.01
-.03
.00

-.02
.00
-.01
-.03
.00
-.44
.25
.00
-.18
.17
.00
.06
.02
.00
.02
.00
.00
.00
-.53
.00
.00
-.25
.00
-.05
.03
.00
-.03
-.02
.00
.45
.26
.00
.20
.15
.00
.01
.03
.00

-.01
.00
.02
.06
.00
.02
.21
.00
-.21
-.29
.00
-.14
.16
.00
.15
-.31
.00
-.19
-.02
.00
.31
-.01
.00
-.16
-.15
.00
.15
.33
.00
.06
-.19
.00
-.20
.29
.00
-.10
-.26
.00

-.38
.00
.14
.40
.00
-.30
-.22
.00
.00
.17
.00
.19
-.04
.00
-.03
.21
.00
.22
.10
.00
-.12
.06
.00
-.24
.10
.00
-.12
.08
.00
-.01
-.11
.00
-.07
.03
.00
-.18
-.42
.00

-.32
.00
-.14
.16
.00
.01
-.17
.00
.10
.04
.00
.24
.11
.00
.12
.09
.00
-.23
.13
.00
.13
.08
.00
-.19
-.10
.00
.05
.22
.00
.32
-.22
.00
.01
.14
.00
.16
.53
.00

-.04
.00
.04
.07
.00
.15
.39
.00
-.05
-.02
.00
.19
-.41
.00
-.05
.04
.00
-.32
.00
.00
-.02
.00
.00
.18
.42
.00
-.05
-.04
.00
.14
-.38
.00
-.05
.01
.00
-.08
-.20
.00

-.24
.00
.15
.16
.00
.11
-.21
.00
.14
-.02
.00
.04
.32
.00
.17
-.04
.00
-.44
-.12
.00
.17
-.07
.00
.24
-.05
.00
.13
-.08
.00
-.08
.33
.00
.13
-.10
.00
-.11
-.32
.00

---------------------------------------------------------

6

8

6

1

6

x
y
z
x
y
z
x
y
z
x
y
z
x

31
32
33
34
35
36
37
38
39
1453 1626 1639 2336 2350 2361 2376 2384 3751
---------------------------------------------------------.12
.43 -.40
.04
.03
.00
.04 -.02 -.01
.54
.23
.30
.02
.01
.01 -.01
.01
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.09 -.07
.07
.00
.00
.00 -.01
.00 -.22
-.17 -.07 -.03
.00
.00
.00
.00
.00
.09
.00
.00
.00
.00
.00
.00
.00
.00
.00
-.18 -.29
.06 -.33 -.12 -.11 -.05 -.03
.00
-.19 -.38 -.26
.16
.08
.09
.05
.03
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.02 -.01
.12
.69
.26
.25
.11
.06
.00
.16
.09 -.02 -.38 -.15 -.15 -.07 -.04
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.28
.10 -.25
.17 -.06 -.23 -.19 -.12
.00

1

6

1

6

1

6

1

1

y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z

-.24
.15
.38
.06 -.08 -.17 -.09 -.05
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.02
.10
.02 -.35
.18
.52
.37
.23
.00
.13
.05 -.07 -.19
.11
.31
.21
.13
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
-.22 -.35
.30 -.01 -.02
.05
.02 -.01
.00
.22 -.11 -.11 -.07
.22
.13 -.24 -.23
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.07
.05 -.04
.00
.01 -.01 -.01
.00
.00
.14 -.07 -.08
.16 -.48 -.29
.51
.46
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
-.12
.27 -.07 -.04
.25 -.20
.01
.19
.00
-.36
.39
.19
.03 -.15
.08
.06 -.12
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.11 -.01 -.10
.10 -.55
.40
.03 -.39
.00
.10 -.08
.04 -.05
.31 -.21 -.03
.22
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.16 -.10
.29
.02 -.11
.12 -.24
.22
.00
.05 -.22 -.40
.00 -.03
.05 -.15
.16
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.07 -.13 -.01 -.03
.21 -.24
.51 -.48
.00
.11 -.04
.09 -.02
.12 -.14
.31 -.30
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
-.07
.05 -.05
.00
.00
.00
.00
.00
.90
-.26
.13 -.17 -.01
.00
.00
.01 -.01 -.36
.00
.00
.00
.00
.00
.00
.00
.00
.00
---------------------------------------------------------

Table IX. Mass-weighted cartesian displacement coordinates (in angstroms)
calculated for phenol radical cation. Mode number and calculated
frequency are listed across the top.
---------------------------------------------------------

6

8

6

1

6

1

6

x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y

1
2
3
4
5
6
7
8
9
10
0
0
0
2
4
13
187
363
414
438
--------------------------------------------------------.00
.34 -.12
.00
.19
.00
.00
.00
.36
.00
.00
.12
.34
.00
.00
.00
.00
.00
.00
.00
.36
.00
.00 -.23
.00
.01
.21
.00
.00 -.45
.00
.39 -.14
.00
.53
.00
.00
.00 -.60
.00
.00
.14
.39
.00
.02
.00
.00
.00 -.05
.00
.41
.00
.00 -.65
.00
.07 -.51 -.05
.00
.17
.00
.34 -.12
.00
.05
.00
.00
.00
.35
.00
.00
.12
.34
.00 -.26
.00
.00
.00 -.05
.00
.36
.00
.00 -.09
.00 -.44
.41
.41
.00 -.12
.00
.10 -.03
.00
.05
.00
.00
.00
.14
.00
.00
.03
.10
.00 -.13
.00
.00
.00 -.09
.00
.10
.00
.00 -.07
.00 -.22
.19
.25
.00
.05
.00
.34 -.12
.00 -.24
.00
.00
.00 -.07
.00
.00
.12
.34
.00 -.26
.00
.00
.00 -.10
.00
.36
.00
.00
.26
.00 -.46
.00 -.42
.00
.38
.00
.10 -.03
.00 -.10
.00
.00
.00 -.06
.00
.00
.03
.10
.00 -.13
.00
.00
.00 -.09
.00
.10
.00
.00
.11
.00 -.23 -.02 -.26
.00
.29
.00
.34 -.12
.00 -.38
.00
.00
.00 -.19
.00
.00
.12
.34
.00
.00
.00
.00
.00
.00
.00

1

6

1

6

1

1

z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z

.36
.00
.00
.10
.00
.00
.36
.00
.00
.10
.00
.00
.36
.00
.00
.10
.00
.00
.10

.00
.10
.03
.00
.34
.12
.00
.10
.03
.00
.34
.12
.00
.10
.03
.00
.10
.03
.00

.00
-.03
.10
.00
-.12
.34
.00
-.03
.10
.00
-.12
.34
.00
-.03
.10
.00
-.03
.10
.00

.47
.00
.00
.21
.00
.00
.32
.00
.00
.14
.00
.00
-.02
.00
.00
-.04
.00
.00
-.20

.00
-.18
.00
.00
-.24
.26
.00
-.10
.13
.00
.05
.26
.00
.05
.13
.00
.16
-.05
.00

-.03
.00
.00
-.01
.00
.00
.42
.00
.00
.22
.00
.00
.45
.00
.00
.23
.00
.00
-.07

-.41
.00
.00
-.28
.00
.00
.01
.00
.00
-.02
.00
.00
.41
.00
.00
.18
.00
.00
-.20

.00
.00
.00
-.01
.00
.00
.44
.00
.00
.26
.00
.00
-.41
.00
.00
-.26
.00
.00
.17

.00
-.07
.00
.00
-.07
.09
.00
-.06
.09
.00
.35
.06
.00
.15
.10
.00
-.26
.20
.00

-.40
.00
.00
-.38
.00
.00
.37
.00
.00
.26
.00
.00
-.09
.00
.00
.05
.00
.00
.12

---------------------------------------------------------

6

8

6

1

6

1

6

1

6

1

6

x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y

11
12
13
14
15
16
17
18
19
20
526
569
613
624
795
806
822
945
994 1000
---------------------------------------------------------.01
.20
.00
.00
.00
.00
.00
.00
.00 -.02
-.38 -.02
.00
.00
.00
.00
.13
.00
.02 -.01
.00
.00
.01 -.50
.46
.30
.00 -.14
.00
.00
-.01
.22
.00
.00
.00
.00
.00
.00 -.01 -.01
-.55 -.04
.00
.00
.00
.00
.44
.00
.05
.05
.00
.00 -.29
.09 -.14
.00
.00
.04
.00
.00
.21
.17
.00
.00
.00
.00
.34
.00 -.33 -.37
.06
.36
.00
.00
.00
.00 -.14
.00 -.25 -.02
.00
.00
.02
.18 -.40
.07
.00
.24
.00
.00
.01
.07
.00
.00
.00
.00
.11
.00 -.07 -.22
.11
.06
.00
.00
.00
.00 -.04
.00 -.13
.18
.00
.00 -.21
.41
.42 -.33
.00 -.45
.00
.00
.23 -.29
.00
.00
.00
.00
.33
.00 -.17
.46
.13
.41
.00
.00
.00
.00 -.24
.00 -.07 -.06
.00
.00
.05 -.23 -.08
.16
.00
.01
.00
.00
.02 -.11
.00
.00
.00
.00
.03
.00 -.12
.23
-.03
.08
.00
.00
.00
.00 -.19
.00 -.13
.13
.00
.00 -.08
.16
.48 -.09
.00
.12
.00
.00
.02 -.22
.00
.00
.00
.00
.00
.00
.01 -.02
.48
.02
.00
.00
.00
.00
.23
.00
.66 -.04
.00
.00
.02
.03 -.23 -.21
.00 -.40
.00
.00
.00
.10
.00
.00
.00
.00
.01
.00
.01 -.01
.14
.01
.00
.00
.00
.00
.07
.00
.20 -.02
.00
.00
.01
.43
.29
.23
.00
.53
.00
.00
-.20 -.30
.00
.00
.00
.00 -.35
.00
.16 -.44
.18 -.39
.00
.00
.00
.00 -.25
.00 -.07 -.05
.00
.00 -.09 -.22
.10 -.10
.00
.09
.00
.00
-.01 -.11
.00
.00
.00
.00 -.03
.00
.12 -.23
-.02 -.08
.00
.00
.00
.00 -.19
.00 -.12
.14
.00
.00
.04
.18
.09
.51
.00 -.03
.00
.00
-.23
.16
.00
.00
.00
.00 -.33
.00
.34
.39
.10 -.33
.00
.00
.00
.00 -.15
.00 -.25 -.04

1

1

z
x
y
z
x
y
z

.00
-.01
.12
.00
-.01
-.13
.00

.00
.07
-.05
.00
.07
-.04
.00

.09
.00
.00
.19
.00
.00
.90

.17
.00
.00
.41
.00
.00
.02

-.06
.00
.00
-.13
.00
.00
.14

-.39
.00
.00
.45
.00
.00
-.19

.00
-.10
-.05
.00
.00
.11
.00

.23
.00
.00
-.44
.00
.00
.00

.00
.07
-.14
.00
.01
-.01
.00

.00
.23
.16
.00
.01
-.02
.00

---------------------------------------------------------

6

8

6

1

6

1

6

1

6

1

6

1

1

x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z

21
22
23
24
25
26
27
28
29
30
1001 1018 1108 1155 1200 1213 1376 1406 1419 1461
--------------------------------------------------------.00
.00 -.22 -.33 -.12
.04 -.24 -.01 -.32 -.57
.00
.00
.00 -.01 -.04
.06 -.01 -.51
.04
.03
-.03 -.03
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00 -.04 -.14 -.15 -.02
.14
.00
.08
.16
.00
.00
.05
.11
.14 -.06 -.05
.40 -.08 -.09
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.20
.20
.06
.00 -.05
.17
.05
.32
.00
.00
.19 -.03 -.02 -.17
.20 -.25 -.23 -.07
-.21 -.10
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00 -.06
.14
.14
.26
.19 -.15
.05
.02
.00
.00
.27 -.14 -.21 -.50 -.28
.26 -.14
.12
.33
.18
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.21 -.12
.03
.09
.01 -.19
.28 -.18
.00
.00 -.06 -.03
.08
.17
.03
.05
.31 -.10
.36
.24
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00 -.02 -.15
.11
.29 -.13
.12 -.05
.11
.00
.00 -.17 -.19
.18
.50 -.22
.31 -.13
.24
-.58 -.39
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00 -.35
.24 -.12 -.03
.28 -.05 -.46
.08
.00
.00
.01 -.02 -.02
.07
.01
.09
.01 -.02
-.09 -.24
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00 -.46
.43 -.32 -.12 -.42
.03
.27 -.01
.00
.00
.00
.00 -.01
.02
.00
.03
.01 -.01
.11
.33
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.22 -.14
.09 -.08
.04
.21
.27 -.20
.00
.00
.09
.11 -.14
.10 -.02
.01 -.33
.17
-.22
.35
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00 -.03 -.20
.23 -.13 -.16 -.10 -.06
.14
.00
.00
.19
.30 -.37
.21
.29
.29
.14 -.29
.39 -.58
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.17
.17
.05 -.03 -.08 -.14
.06
.32
.00
.00 -.20 -.01
.10 -.12 -.28 -.19
.25
.01
.22 -.18
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00 -.13
.05
.26 -.20
.23
.11
.03
.05
.00
.00 -.36
.00
.42 -.34
.31
.18
.10 -.09
-.34
.31
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.12
.22
.21
.01 -.12
.00 -.10 -.14
.00
.00 -.24 -.47 -.44 -.04
.28
.10
.21
.30
.02
.00
.00
.00
.00
.00
.00
.00
.00
.00
--------------------------------------------------------31
1520

32
1555

33
1668

34
3210

35
3227

36
3235

37
3239

38
3245

39
3653

6

8

6

1

6

1

6

1

6

1

6

1

1

x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z
x
y
z

---------------------------------------------------------.01
.02
.05
.01
.00
.00
.01
.00 -.01
.57
.01
.35 -.01
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
-.01 -.05 -.02
.00
.00
.00
.00
.00 -.21
-.30
.00 -.09
.00
.00
.00
.00
.00 -.12
.00
.00
.00
.00
.00
.00
.00
.00
.00
.15
.09
.08 -.24 -.03
.02 -.04 -.01
.00
-.03 -.36 -.45 -.15 -.02
.02 -.03 -.01
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
-.08 -.14 -.14
.80
.11 -.08
.12
.03
.00
.22
.15
.12
.47
.07 -.05
.07
.02
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
-.17 -.12
.09
.06 -.08
.11 -.19 -.05
.00
-.31
.31
.42 -.02
.06 -.07
.12
.03
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.16 -.14 -.12 -.18
.29 -.37
.63
.16
.00
.25 -.06 -.10
.11 -.18
.22 -.38 -.10
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.39 -.02
.00
.00 -.01
.01 -.01
.00
.18
.00 -.15
.02 -.23
.07
.13
.09
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.01 -.42
.00
.00
.00
.00
.00
.00
.00
.06
.00 -.05 -.05
.78 -.22 -.43 -.27
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.15 -.13 -.06 -.01
.10
.16
.00
.17
.00
-.27 -.33
.37
.00
.06
.08 -.01
.11
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
-.14 -.15
.10
.02 -.33 -.50
.01 -.55
.00
.23
.06 -.07
.01 -.20 -.30
.01 -.33
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
-.14
.10 -.12
.00 -.04 -.15 -.11
.16
.00
-.04
.39 -.43
.00
.03
.09
.07 -.11
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.08 -.15
.13
.00
.15
.49
.35 -.52
.00
.20 -.14
.12
.00 -.09 -.31 -.22
.33
.00
.00
.00
.00
.00
.00
.00
.00
.00
.00
.02
.02
.02
.00
.00
.00
.00
.00
.86
-.12 -.05 -.06
.01
.00
.00
.00
.00
.45
.00
.00
.00
.00
.00
.00
.00
.00
.00
---------------------------------------------------------

Table X. Results of Vibrational Projection Analysis of phenol (molecule B)
onto benzene (molecule A).
--------------------------------------------------------Modes of Molecule B as % of Molecule A Modes
1
2
3
4
5
6
7
8
9
10
0
0
0
6
10
16
234
357
407
422
--------------------------------------------------------1 (
0)
.0 89.5
.0
6.0
.0
.0
3.8
.0
.0
.0
2 (
0)
77.5
.0 12.0
.0
.7
.0
.0
.0
.8
.0
3 (
0)
12.0
.0 77.5
.0
3.4
.0
.0
.0
4.8
.0
4 ( 14)
.0
.3
.0 21.2
.0 65.2 11.1
.2
.0
.0
5 ( 14)
.0
.4
.0 45.3
.0 33.8 16.6
.9
.0
.0
6 ( 18)
.2
.0
.2
.0 75.9
.0
.0
.0 22.1
.0
7 ( 415)
.0
.5
.0
1.4
.0
.0 20.7
1.6
.0 36.8

8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36

( 415)
( 622)
( 622)
( 694)
( 718)
( 864)
( 864)
( 969)
( 969)
(1011)
(1020)
(1020)
(1069)
(1069)
(1186)
(1208)
(1208)
(1357)
(1388)
(1532)
(1532)
(1656)
(1656)
(3174)
(3183)
(3183)
(3199)
(3199)
(3210)

d-factor

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20

(
0)
(
0)
(
0)
( 14)
( 14)
( 18)
( 415)
( 415)
( 622)
( 622)
( 694)
( 718)
( 864)
( 864)
( 969)
( 969)
(1011)
(1020)
(1020)
(1069)

.0
.1
.0
.0
.0
.0
.0
.0
.0
.0
.1
.1
.1
.8
.8
1.4
.0
.1
.6
.7
.0
.2
.0
.7
.0
1.4
.4
1.0
.7

.3
.0
.0
1.5
.3
2.0
.5
1.9
.4
1.3
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0

.0
.1
.1
.0
.0
.0
.0
.0
.0
.0
.1
.1
.4
.4
.7
1.3
.0
.1
.6
.7
.0
.1
.1
.8
.0
1.5
.4
1.1
.7

.9
.0
.0
4.0
.8
5.5
1.3
5.1
1.1
3.5
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0

.0
.0
.2
.0
.0
.0
.0
.0
.0
.0
.0
.0
.8
2.4
2.8
5.3
.0
.2
2.4
2.6
.0
.5
.1
.0
.0
.0
.0
.0
.0

.0
.0
.0
.1
.0
.1
.0
.1
.0
.1
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0

13.5
.0
.0
7.3
3.2
7.6
2.0
5.4
1.2
3.7
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0

.1
.0
.0
1.4
.2
2.8
.1
1.8
.2
1.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0

.0
.6
7.2
.0
.0
.0
.0
.0
.0
.0
.0
.0
3.5
11.0
9.0
17.3
.0
1.0
5.8
5.3
.0
.9
.2
.0
.0
.1
.0
.0
.0

62.9
.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

1.1

1.1

1.1

3.9

2.8

.6

3.9

89.7

10.2

.2

--------------------------------------------------------Modes of Molecule B as % of Molecule A Modes
11
12
13
14
15
16
17
18
19
20
518
536
633
700
763
824
833
885
952
980
--------------------------------------------------------.5
.0
.0
.0
.1
.0
.0
.1
.0
.0
.0
3.7
.0
.0
.0
.0
2.6
.0
.0
.0
.0
.8
.2
.0
.0
.0
.5
.0
.0
.0
1.5
.0
.0
.0
.4
.0
.0
.2
.0
.0
2.2
.0
.0
.0
.5
.0
.0
.2
.0
.0
.0
.0
1.0
.0
.0
.0
.0
.0
.0
.0
35.6
.0
.0
.1
2.7
.0
.0
.5
.0
.0
20.2
.0
.0
.1
1.4
.0
.0
.4
.0
.0
.0 65.1
2.4
.0
.0
.0 25.5
.0
.0
.0
.0
2.0 89.1
.0
.0
.0
.6
.0
.0
.0
24.9
.0
.0 22.1 36.6
.5
.0
1.5
.1
.0
5.0
.0
.0 77.1 11.8
.0
.0
1.5
.1
.0
5.2
.0
.0
.1 23.6 34.6
.0 14.5
2.2
1.9
1.3
.0
.0
.1 13.6 56.7
.0 21.7
2.6
.1
2.2
.0
.0
.2
2.5
.0
.0 32.7 37.6 10.6
.4
.0
.0
.1
1.3
7.3
.0 15.5 55.2 17.3
1.0
.0
.0
.0
5.4
.6
.0 11.3
2.2 70.0
.0
1.6
.0
.0
.0
.0 15.9
.0
.0
.0
.0
2.1
.0
.0
.0
.0 23.5
.0
.0
.0
.0
.9
.7
.0
.0
.0
6.0
.0
.0
.0

21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36

(1069)
(1186)
(1208)
(1208)
(1357)
(1388)
(1532)
(1532)
(1656)
(1656)
(3174)
(3183)
(3183)
(3199)
(3199)
(3210)

d-factor

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33

(
0)
(
0)
(
0)
( 14)
( 14)
( 18)
( 415)
( 415)
( 622)
( 622)
( 694)
( 718)
( 864)
( 864)
( 969)
( 969)
(1011)
(1020)
(1020)
(1069)
(1069)
(1186)
(1208)
(1208)
(1357)
(1388)
(1532)
(1532)
(1656)
(1656)
(3174)
(3183)
(3183)

.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0

.2
.0
.0
.0
.0
.0
.0
.2
.0
.1
3.5
.1
7.0
1.9
5.2
3.5

2.0
1.1
2.1
.0
.0
.6
.4
.0
.1
.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
.0
.0
.0

.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0

2.3
.0
.0
.0
.0
.0
.0
.6
.1
.2
3.7
.1
7.1
1.8
5.2
3.5

.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
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0

.2

1.9

.2

.0

.1

.3

.9

.0

.0

.0

--------------------------------------------------------Modes of Molecule B as % of Molecule A Modes
21
22
23
24
25
26
27
28
29
30
1015 1053 1104 1188 1202 1212 1305 1368 1386 1521
--------------------------------------------------------.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
2.0
.0
.1
.0
.0
.0
.0
.0
.0
.1
.3
.0
.0
.1
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.1
.0
.0
.0
.0
.0
.1
.2
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.1
.0
.0
.1
.0
5.3
.0
.1
.0
.0
.0
.2
.0
.0
.3
.2
.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
.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
.0
63.6
3.1
.0
.1
.6
.6 13.3
.0
.0
.0
33.6 21.5
.5
.0
.1
.2 17.5
.0
.1
.0
1.4 60.2 15.1
.0
.0
.0
9.6
.2
.0
.4
.9 14.3 57.9
.3
.1
.9
3.3
.4
.6
.8
.0
.0
8.6 70.1
2.3
1.7
.9
.0
.4
.6
.0
.1 13.0 23.4
.8 27.2
1.0
.8
1.8
2.2
.2
.1
.1
2.9 95.4
.0
.8
.1
.1
.0
.0
.1
.7
.1
.0
5.1
.2 66.7 25.2
.4
.0
.0
.4
.7
.0
3.9
.8 31.5 50.5
1.5
.0
.0
.2
.3
.0
2.0
.1
.0
.2 82.9
.0
.0
.0
.0
.1
.0
7.7
.0
.4
4.7
.0
.0
.0
.1
.0
.9
.1
.0
.3
.6
.0
.0
.0
.0
.0
.0
1.5
.0
.3
.1
.0
.1
.0
.1
.0
1.1
5.5
.0
.1
.1
.0
.0
.0
.0
.0
.0
.1
.0
.0
.0
.0
.1
.0
.1
.0
2.3 10.9
.0
.1
.2

34 (3199)
35 (3199)
36 (3210)

.0
.0
.0

.1
.1
.1

.0
.0
.0

.0
.1
.1

.0
.0
.0

.5
1.6
1.0

2.6
7.9
5.1

.0
.0
.0

.1
.1
.1

.1
.3
.1

d-factor

.1

.0

3.1

1.4

.3

50.4

3.2

.0

19.2

4.8

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36

(
0)
(
0)
(
0)
( 14)
( 14)
( 18)
( 415)
( 415)
( 622)
( 622)
( 694)
( 718)
( 864)
( 864)
( 969)
( 969)
(1011)
(1020)
(1020)
(1069)
(1069)
(1186)
(1208)
(1208)
(1357)
(1388)
(1532)
(1532)
(1656)
(1656)
(3174)
(3183)
(3183)
(3199)
(3199)
(3210)

d-factor

--------------------------------------------------------Modes of Molecule B as % of Molecule A Modes
31
32
33
34
35
36
37
38
39
1551 1657 1670 3164 3185 3194 3209 3217 3751
--------------------------------------------------------.0
.0
.0
.0
.0
.0
.0
.0
.0
.2
.0
.1
.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
.1
.0
.0
.0
.0
.0
.0
.2
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.5
.0
.1
.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
.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
.0
.0
.0
.0
.0
.0
.7
.0
.2
.0
.0
.0
.0
.0
.0
.6
.0
.1
.0
.0
.0
.0
.0
.0
.2
.1
.0
.0
.0
.0
.0
.0
.2
.4
.2
.1
.0
.0
.0
.0
.0
.7
.0
.1
.0
.0
.0
.0
.0
.0
.8
.1
.4
.2
.0
.0
.0
.0
.0
1.5
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.1
.0
.0
.0
.0
.0
.0
.6
3.9
.0
.0
.0
.0
.0
.0
.0
.6
85.7
.0
.4
.0
.0
.0
.0
.0
.0
.0 96.0
.1
.0
.0
.0
.0
.0
.1
1.4
.1 95.6
.0
.0
.0
.0
.0
.0
.8
.1
.2 30.9 44.4
.0
1.0
6.6
.1
.0
.0
.0 37.1 17.7 37.3
1.5
6.0
.0
1.5
.3
.5
.5 33.1 12.5 14.8
5.7
.3
.5
.1
.2
1.6
.1 22.8 52.6 14.3
.1
.9
.2
.3 22.0
.0 24.6 15.8 13.0
.2
.8
.1
.2
7.8
4.6
2.7 14.3 54.3
.2
1.8
2.0
1.5
.0
.0
.0
.0
.0 94.2
---------------------------------------------------------

Table XI. Results of Vibrational Projection Analysis of phenol-d5
(molecule B) onto benzene (molecule A).
--------------------------------------------------------Modes of Molecule B as % of Molecule A Modes
1
2
3
4
5
6
7
8
9
10

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36

(
0)
(
0)
(
0)
( 14)
( 14)
( 18)
( 415)
( 415)
( 622)
( 622)
( 694)
( 718)
( 864)
( 864)
( 969)
( 969)
(1011)
(1020)
(1020)
(1069)
(1069)
(1186)
(1208)
(1208)
(1357)
(1388)
(1532)
(1532)
(1656)
(1656)
(3174)
(3183)
(3183)
(3199)
(3199)
(3210)

d-factor

1
2
3
4
5
6
7
8
9
10
11

(
(
(
(
(
(
(
(
(
(
(

0)
0)
0)
14)
14)
18)
415)
415)
622)
622)
694)

0
0
0
6
10
15
220
354
371
389
--------------------------------------------------------.0
.0 89.4
4.8
.0
.0
3.9
.0
.0
.0
40.5 48.9
.0
.0
.5
.0
.0
.0
.0
.8
48.9 40.5
.0
.0
2.7
.0
.0
.0
.0
4.8
.0
.0
.2 21.6
.0 64.3
9.1
.0
.0
.0
.0
.0
.3 47.0
.0 32.5 13.4
.7
.1
.0
.2
.0
.0
.0 77.5
.0
.0
.0
.0 17.7
.0
.0
.4
1.1
.0
.0 23.7
6.5 30.0
.0
.0
.0
.2
.7
.0
.0 15.7
1.6 57.7
.0
.0
.1
.0
.0
.0
.0
.0
.0
.0
.6
.0
.0
.0
.0
.1
.0
.0
.0
.0
7.7
.0
.0
4.0
2.1
.0
.0
6.3
1.1
.0
.0
.0
.0
.2
.6
.0
.0
3.2
.2
.0
.0
.0
.0
1.4
9.4
.0
.1
3.1
3.2
.1
.0
.0
.0
.3
1.8
.0
2.4
.9
.0
.0
.0
.0
.0
1.3
3.8
.0
.1 10.0
2.7
.3
.0
.0
.0
.3
.8
.0
.0
2.3
.0
4.8
.0
.0
.0
.9
2.6
.0
.1
4.4
.8
.1
.0
.0
.1
.0
.0
.0
.0
.0
.0
.0
.0
.0
.1
.0
.0
.0
.0
.0
.0
.0
.0
.6
.0
.0
.0
.5
.0
.0
.0
.0
3.6
1.4
.2
.0
.0
1.5
.0
.0
.0
.0 11.6
.9
.1
.0
.0
2.0
.0
.0
.0
.0 11.0
1.8
.2
.0
.0
3.9
.0
.0
.0
.0 22.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.1
.0
.0
.0
.2
.0
.0
.0
.0
1.1
.8
.1
.0
.0
6.6
.0
.0
.0
.0
1.9
2.2
.2
.0
.0
1.5
.0
.0
.0
.0
5.4
.0
.6
.0
.0
.0
.0
.0
.0
.0
.0
.2
.0
.0
.0
.3
.0
.0
.0
.0
1.1
.0
.1
.0
.0
.1
.0
.0
.0
.0
.3
.1
.9
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.1
.2
1.8
.0
.0
.0
.0
.0
.0
.0
.0
.0
1.4
.0
.0
.0
.0
.0
.0
.0
.2
.8
2.6
.0
.0
.0
.0
.0
.0
.0
.0
.1
.9
.0
.0
.0
.0
.0
.0
.0
.0
1.0

1.0

1.0

3.7

2.6

.4

3.9

83.1

6.8

9.9

--------------------------------------------------------Modes of Molecule B as % of Molecule A Modes
11
12
13
14
15
16
17
18
19
20
443
522
563
607
633
645
754
768
771
803
--------------------------------------------------------1.8
.0
.1
.0
.0
.0
.0
.0
.0
.0
.0
2.9
.0
.0
.0
.0
.0
.0
.9
.0
.0
.7
.0
.3
.0
.0
.0
.0
.2
.0
1.1
.0
.8
.0
.9
1.7
.1
.1
.0
.0
1.7
.0
.7
.0
2.5
.7
.5
.0
.0
.0
.0
.0
.0
.8
.0
.0
.0
.0
.0
.0
21.6
.0
5.3
.0
.7
.0
4.2
6.5
.0
.0
11.3
.0
3.6
.0
.1
.1
8.4
.4
.0
.2
.0 66.3
.0
2.3
.0
.0
.0
.0 16.6
.0
.0
2.1
.0 85.9
.0
.0
.0
.0
.3
.0
54.9
.0 26.2
.0
3.5
.0
1.4
.4
.0
.0

12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36

( 718)
( 864)
( 864)
( 969)
( 969)
(1011)
(1020)
(1020)
(1069)
(1069)
(1186)
(1208)
(1208)
(1357)
(1388)
(1532)
(1532)
(1656)
(1656)
(3174)
(3183)
(3183)
(3199)
(3199)
(3210)

d-factor

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24

(
0)
(
0)
(
0)
( 14)
( 14)
( 18)
( 415)
( 415)
( 622)
( 622)
( 694)
( 718)
( 864)
( 864)
( 969)
( 969)
(1011)
(1020)
(1020)
(1069)
(1069)
(1186)
(1208)
(1208)

2.7
2.6
.4
.5
.1
1.2
.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
1.2
1.7
1.5
.3
.0
.0
.6
.0
.0
.0
.0
.0
.0
2.9
.1
9.8
1.3
3.6
3.0

33.9
4.5
3.7
.0
.1
21.2
.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
1.4
3.7
2.4
.4
.0
.1
.3
1.0
.0
.1
.0
.0
1.1
.0
.0
.0
.0

17.2
63.4
4.6
.4
1.0
5.5
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0

2.5
9.5
81.0
.1
3.5
.2
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0

9.3
.2
3.6
26.9
45.1
.4
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0

.0
1.5
1.0
53.0
35.3
1.6
.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
6.8
10.9
31.7
10.5
.0
.0
3.8
.0
.0
.0
2.2
.1
.4
3.2
.0
2.4
1.5
4.0
3.6

30.3
.8
.1
.9
6.5
61.1
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0

.1

1.9

.0

.2

.2

.6

.1

.0

.7

.0

--------------------------------------------------------Modes of Molecule B as % of Molecule A Modes
21
22
23
24
25
26
27
28
29
30
835
855
862
893
974 1042 1219 1239 1366 1417
--------------------------------------------------------.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.2
.8
.0
.6
.0
.0
1.0
1.8
.0
.1
.0
.2
.1
.1
.0
.0
.3
.2
.0
.5
.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
2.7
.2
.2
.0
.2
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.3
.2
5.1
.0
.0
2.4
2.9
.0
.1
.2
.1
1.5
.2
.0
.1
.0
.4
.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
.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
.5
6.6
.6
8.0 56.7
.1
7.7
6.3
.0
.4
.5
5.8
.4 16.6 40.3
.1
8.5
9.7
.0
.2
17.9 17.8
.7
7.9
.0
1.7
.8
.6
.2
7.2
19.3 10.9 17.2
2.5
.0
3.9
1.9
3.1
.8
2.4
47.7 10.5 16.9
.0
.0
2.2
1.1
1.4
3.0
.0
1.7
3.5 53.2
.1
.0
6.0
.9
1.4
.1
.0
3.4 32.7
3.8 51.4
.4
.0
.3
.4
.0
.0

25
26
27
28
29
30
31
32
33
34
35
36

(1357)
(1388)
(1532)
(1532)
(1656)
(1656)
(3174)
(3183)
(3183)
(3199)
(3199)
(3210)

d-factor

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36

(
0)
(
0)
(
0)
( 14)
( 14)
( 18)
( 415)
( 415)
( 622)
( 622)
( 694)
( 718)
( 864)
( 864)
( 969)
( 969)
(1011)
(1020)
(1020)
(1069)
(1069)
(1186)
(1208)
(1208)
(1357)
(1388)
(1532)
(1532)
(1656)
(1656)
(3174)
(3183)
(3183)
(3199)
(3199)
(3210)

2.2
.1
5.1
.3
.0
.2
.2
.0
.2
.2
.0
.1

.4
.0
.0
5.4
.1
1.5
1.0
.0
1.0
.0
.3
1.0

.7
.1
1.7
.5
1.8
.1
.1
.1
.0
.0
.1
.1

.0
.0
.0
2.6
.3
1.0
1.1
.0
.4
.1
.4
1.5

.0
.0
.0
.1
.0
.0
1.5
.0
.0
.0
.0
.8

.1
75.1
.0
.0
.0
.0
.1
.0
.2
.0
.2
.0

4.1
7.3
5.1
12.0
.9
.1
2.8
.0
8.4
1.6
8.9
2.5

3.1
6.4
6.0
17.3
.1
.8
.6
.1
2.2
1.7
1.8
.2

87.2
.2
2.9
.1
.1
.1
.1
.0
.2
.0
.2
.1

.3
.3
58.0
8.9
3.2
.1
.9
.0
2.3
2.0
.1
1.0

.0

.2

.0

.1

.1

7.6

21.0

31.1

4.6

11.7

--------------------------------------------------------Modes of Molecule B as % of Molecule A Modes
31
32
33
34
35
36
37
38
39
1453 1626 1639 2336 2350 2361 2376 2384 3751
--------------------------------------------------------.0
.0
.0
.0
.0
.0
.0
.0
.0
.4
.0
.1
.1
.0
.2
.0
.1
.0
.0
.0
.0
.0
.0
.1
.4
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.1
.0
.0
.0
.0
.0
.0
.0
.2
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
2.0
.0
.1
.0
.5
.1
.1
.0
.0
.1
.0
.0
.4
.2
.5
.1
.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
.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
2.9
.1
.4
.9
.7
.0
.0
.1
.0
2.8
.0
.2
.1
.1
.1
.1
1.7
.0
4.6
.2
.1
.2
.0
.4
.0
.2
.2
6.7
.0
.2
.0
.0
.1
.8
.0
.7
.0
.0
.0
.0
.0
.0
.0
.0
.8
.1
1.7
1.5
.0
.0
.0
.0
.0
1.5
.4
1.5
1.4
.0
.0
.0
.0
.0
.0
.2
.0
.1
.0
.0
.0
.0
.0
.0
.2
.0
.0
.0
.0
.0
.0
.0
.6
7.8
.5
.5
.1
.0
.3
.5
.2
.6
48.6
.1
.6
.2
.0
.1
.3
.1
.0
.1 85.7
4.3
.4
.1
.7
.1
.1
.1
4.1
5.0 85.0
.1
.7
.0
.1
.0
.0
2.3
.5
.5 43.8 31.8
.3
2.2
2.8
.1
.2
.9
.5 31.7 34.2 27.8
1.1
2.2
.0
6.0
.1
.1
.5 27.4 21.5 12.9
2.2
.3
.1
.4
.2
.3
.1 11.6 74.5
2.7
.1
1.5
.6
.6 16.6
.8 32.4
3.1 21.1
.2
1.8
.5
.4
4.8
3.4
3.9
3.5 66.5
.1

d-factor

7.1
1.9
3.2
.0
.0
.0
.0
.0 94.2
---------------------------------------------------------

Table XII. Results of Vibrational Projection Analysis of phenol radical
cation (molecule B) onto benzene (molecule A).
--------------------------------------------------------Modes of Molecule B as % of Molecule A Modes
1
2
3
4
5
6
7
8
9
10
0
0
0
2
4
13
187
363
414
438
--------------------------------------------------------1 (
0)
.0
.0 89.4
6.0
.0
.0
3.8
.0
.0
.5
2 (
0)
8.0 81.5
.0
.0
.7
.0
.0
.0
.8
.0
3 (
0)
81.5
7.9
.0
.0
3.4
.0
.0
.0
4.5
.0
4 ( 14)
.0
.0
.3 21.8
.0 64.6 11.1
.0
.0
1.4
5 ( 14)
.0
.0
.4 45.0
.0 34.5 16.0
.1
.0
2.1
6 ( 18)
.2
.2
.0
.0 77.2
.0
.0
.0 19.9
.0
7 ( 415)
.0
.0
.6
1.4
.0
.0 21.6 35.7
.0 32.5
8 ( 415)
.0
.0
.3
.9
.0
.0 14.3 61.3
.0 18.4
9 ( 622)
.1
.1
.0
.0
.0
.0
.0
.0
.5
.0
10 ( 622)
.1
.0
.0
.0
.3
.0
.0
.0 14.9
.0
11 ( 694)
.0
.0
1.5
3.9
.0
.1
6.5
.1
.0
4.2
12 ( 718)
.0
.0
.3
.8
.0
.0
3.3
.0
.0 25.4
13 ( 864)
.0
.0
2.1
5.4
.0
.1
6.4
.0
.0
8.1
14 ( 864)
.0
.0
.5
1.3
.0
.0
1.7
.0
.0
1.3
15 ( 969)
.0
.0
1.9
4.9
.0
.1
6.1
.1
.0
.5
16 ( 969)
.0
.0
.4
1.1
.0
.0
1.4
.0
.0
.1
17 (1011)
.0
.0
1.3
3.3
.0
.1
3.9
.0
.0
4.1
18 (1020)
.1
.1
.0
.0
.0
.0
.0
.0
.0
.0
19 (1020)
.1
.1
.0
.0
.0
.0
.0
.0
.0
.0
20 (1069)
.5
.1
.0
.0
.8
.0
.0
.0
3.1
.0
21 (1069)
.5
.7
.0
.0
2.2
.0
.0
.0
9.5
.0
22 (1186)
.8
.7
.0
.0
2.6
.0
.0
.0
8.9
.0
23 (1208)
1.6
1.2
.0
.0
4.7
.0
.0
.0 14.3
.0
24 (1208)
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
25 (1357)
.1
.1
.0
.0
.2
.0
.0
.0
.5
.0
26 (1388)
.7
.6
.0
.0
2.2
.0
.0
.0
5.3
.0
27 (1532)
.8
.6
.0
.0
2.4
.0
.0
.0
5.0
.0
28 (1532)
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
29 (1656)
.1
.2
.0
.0
.5
.0
.0
.0
1.2
.0
30 (1656)
.1
.0
.0
.0
.1
.0
.0
.0
.3
.0
31 (3174)
.6
.8
.0
.0
.0
.0
.0
.0
.0
.0
32 (3183)
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
33 (3183)
1.3
1.6
.0
.0
.0
.0
.0
.0
.1
.0
34 (3199)
.3
.4
.0
.0
.0
.0
.0
.0
.0
.0
35 (3199)
1.0
1.2
.0
.0
.0
.0
.0
.0
.1
.0
36 (3210)
.6
.8
.0
.0
.0
.0
.0
.0
.0
.0
d-factor

1 (
2 (

0)
0)

1.1

1.1

1.1

4.1

2.8

.5

4.1

2.7

10.8

1.3

--------------------------------------------------------Modes of Molecule B as % of Molecule A Modes
11
12
13
14
15
16
17
18
19
20
526
569
613
624
795
806
822
945
994 1000
--------------------------------------------------------.0
.0
.0
.1
.1
.0
.0
.0
.0
.0
3.4
.0
.0
.0
.0
.0
2.2
.0
.0
.0

3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36

(
0)
( 14)
( 14)
( 18)
( 415)
( 415)
( 622)
( 622)
( 694)
( 718)
( 864)
( 864)
( 969)
( 969)
(1011)
(1020)
(1020)
(1069)
(1069)
(1186)
(1208)
(1208)
(1357)
(1388)
(1532)
(1532)
(1656)
(1656)
(3174)
(3183)
(3183)
(3199)
(3199)
(3210)

d-factor

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15

(
(
(
(
(
(
(
(
(
(
(
(
(
(
(

0)
0)
0)
14)
14)
18)
415)
415)
622)
622)
694)
718)
864)
864)
969)

.7
.0
.0
.0
.0
.0
68.0
3.5
.0
.0
.0
.0
.0
.0
.0
1.3
1.8
.8
.4
.0
.0
.0
.0
.0
.0
.3
.0
.2
3.0
.1
5.8
1.6
4.3
3.0

.7
.0
.0
1.9
.0
.0
3.2
78.1
.0
.0
.0
.0
.0
.0
.0
.0
.0
1.4
3.2
1.5
7.1
.0
.1
1.0
.6
.0
.3
.0
.0
.0
.0
.0
.0
.0

.0
.2
.8
.0
2.8
.6
.0
.0
2.2
1.3
6.6
2.3
1.9
.0
1.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0

.0
.3
.4
.0
2.8
2.3
.0
.0
52.4
40.1
.0
.0
.8
.1
.4
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0

.0
.3
.3
.0
.8
1.2
.0
.0
17.3
16.2
1.8
44.2
4.1
4.8
6.9
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0

.0
.1
.3
.0
.9
.1
.0
.0
10.4
11.6
35.1
33.7
1.9
.6
1.8
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0

.4
.0
.0
.0
.0
.0
19.7
.2
.0
.0
.0
.0
.0
.0
.0
13.8
30.3
11.4
4.4
.0
.0
.2
.0
.0
.0
1.4
.2
.5
2.4
.1
4.7
1.2
3.5
2.3

.0
.0
.1
.0
.8
.5
.0
.0
.9
.2
27.3
12.1
38.9
15.2
4.0
.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
.1
.0
.0
.0
.0
.0
.0
.0
.0
30.9
51.2
11.3
4.0
.0
.1
1.2
.0
.0
.0
.3
.1
.6
.0
.0
.1
.0
.1
.0

.0
.0
.0
.0
.0
.0
.1
.0
.0
.0
.0
.0
.0
.0
.0
40.2
.6
39.8
17.9
.0
.0
.0
.0
.0
.0
.8
.0
.0
.1
.0
.1
.0
.1
.0

1.8

.7

80.5

.0

2.1

3.5

1.2

.0

.0

.0

--------------------------------------------------------Modes of Molecule B as % of Molecule A Modes
21
22
23
24
25
26
27
28
29
30
1001 1018 1108 1155 1200 1213 1376 1406 1419 1461
--------------------------------------------------------.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.1
.1
1.8
.0
.0
.0
.0
.0
.0
.1
.0
.1
.4
.0
.1
.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
.1
.0
.0
.2
.0
.1
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.0
.2
.0
4.8
.0
.0
.0
.0
.1
2.0
.0
.0
.0
.1
.1
.4
.2
.4
.0
.0
.0
.0
.0
.0
.0
.0
.0
.7
.0
.0
.0
.0
.0
.0
.0
.0
.6
6.4
.0
.0
.0
.0
.0
.0
.0
.0
2.2
.7
.0
.0
.0
.0
.0
.0
.0
.0
30.4
8.5
.0
.0
.0
.0
.0
.0
.0
.0

16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36

( 969)
(1011)
(1020)
(1020)
(1069)
(1069)
(1186)
(1208)
(1208)
(1357)
(1388)
(1532)
(1532)
(1656)
(1656)
(3174)
(3183)
(3183)
(3199)
(3199)
(3210)

d-factor

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28

(
0)
(
0)
(
0)
( 14)
( 14)
( 18)
( 415)
( 415)
( 622)
( 622)
( 694)
( 718)
( 864)
( 864)
( 969)
( 969)
(1011)
(1020)
(1020)
(1069)
(1069)
(1186)
(1