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suppmat1542.doc 62KB Jun 05 2011 09:30:52 PM

Optimized Cartesian coordinates of the isomers of C3Bn­3Hn+  (n=5,6,7,10,12)
at B3lyp/6­31G* level
C3B2H5+ (1a)
1
6
1
6
1
6
5
1
1
5

1.742387
0.000000
0.000000
-0.800803
-1.742387
0.800803
0.000000

0.000000
0.000000
0.000000

-1.005967
0.924687
2.011935
-0.462344
-1.005967
-0.462344
0.000000
0.000000
0.000000
0.000000

0.000000
0.000000
0.000000
0.000000
0.000000

0.000000
1.265558
2.437828
-2.437828
-1.265558

1.944844
-0.506670
-1.189221
-0.298664
-0.749289
0.932399
-0.051506
0.262547
-0.525724
-0.049603

-0.253958
-0.734848
-1.541691

0.842510
1.795367
-0.119074
0.004547
-0.044481
0.073419
0.003417

C3B2H5+ (1a’)
1
6
1
6
1
6
5
1
1
5


-0.075011
-0.133603
0.128122
-0.141580
0.130641
0.291363
-1.365258
-2.495343
2.397973
1.328566

C3B2H5+ (1b)
1
5
1
6
1
6
5
1

1
6

-2.136683
0.133414
1.268108
-1.457800
-2.136682
-1.457800
-1.074490
-1.063423
-1.299429
-0.953897

0.121392
0.187329
-0.127888
-0.007459
0.121392
-0.007459

-1.237438
-2.410394
2.192021
1.168503

0.654932
0.999999
0.999999
1.814396
2.654933
0.185603
1.000000
1.000000
1.000000
1.000000

C3B2H5+ (1c)
1
6


0.000000 -2.012282 -1.086529
0.000000 0.000000 0.937295

1
5
1
5
6
1
1
6

0.000000
0.000000
0.000000
0.000000
-1.108873
-2.176793
2.176793
1.108873


0.000000
0.946641
2.012282
-0.946641
0.000000
0.000000
0.000000
0.000000

2.026352
-0.585509
-1.086529
-0.585509
0.004116
0.164321
0.164321
0.004116

0.884972

1.028636
-1.003233
0.501617
-0.442486
0.501617
-0.442486
-0.826515
1.653030
-2.057271
-0.826515
1.028636

-0.600152
1.259051
0.740918
0.740918
-0.600152
0.740918
-0.600152
-1.362728

-1.362728
1.259051
-1.362728
1.259051

1.229844
0.000000
-1.229844
0.000000
0.000000
0.000000
0.000000
0.000000
2.398555
-2.398555
0.000000
0.000000

0.026007
0.076871

0.026007
-1.237689
1.061247
-0.048708
-0.048708
0.076871
0.130120
0.130120
2.143223
-2.411806

C3B3H6+ (2a)
6
1
5
5
6
5
6
1
1
1
1
1

0.000000
1.781649
0.000000
-0.868826
0.766408
0.868826
-0.766408
-1.431566
0.000000
0.000000
1.431566
-1.781649

C3B3H6+ (2b)
5
1
5
5
6
6
6
1
1
1
1
1

0.000000
-2.156594
0.000000
0.000000
0.000000
-1.081260
1.081260
2.156594
0.000000
0.000000
0.000000
0.000000

C3B4H7+ (3a)
6
5
1
1
1

0
0
0
0
0

0.000000
0.000000
0.000000
0.000000
0.000000

0.000000 1.230907
1.329820 0.451294
2.411299 0.919575
1.536608 -2.058504
0.000000 2.319795

5
1
5
5
1
6
1
1
6

0
0
0
0
0
0
0
0
0

0.000000
0.000000
0.000000
0.000000
0.000000
1.057952
-2.138675
2.138675
-1.057952

-1.329820
-2.411299
-0.827959
0.827959
-1.536608
0.000000
0.000000
0.000000
0.000000

0.451294
0.919575
-1.117350
-1.117350
-2.058504
-0.069634
0.034402
0.034402
-0.069634

C3B4H7+ (3b)
5
5
1
1
1
5
1
6
6
1
5
1
1
6

0.017542
-0.028371
0.140888
0.115598
0.220858
-0.028371
0.140888
-0.028371
-0.028371
0.115598
-1.231967
2.110857
-2.392989
1.040766

1.403441
0.407985
0.631732
-1.937395
2.563621
0.407985
0.631732
-1.006660
-1.006660
-1.937395
0.167964
-0.125055
-0.018874
0.055780

0.000000
1.346825
2.490319
1.271600
0.000000
-1.346825
-2.490319
-0.729158
0.729158
-1.271600
0.000000
0.000000
0.000000
0.000000

1.416651
0.397727
0.724615
-2.007275
2.587197
0.397727
0.724615
-1.136685
-1.136685
-2.007275
-0.075300
0.062434
0.020009
-0.036158

0.000000
1.166619
2.188657
1.603950
0.000000
-1.166619
-2.188657
-0.830915
0.830915
-1.603950
0.000000
0.000000
0.000000
0.000000

C3B4H7+ (3c)
5
6
1
1
1
6
1
5
5
1
5
1
1
6

-0.052926
-0.012520
0.149195
0.159418
0.068632
-0.012520
0.149195
-0.012520
-0.012520
0.159418
-1.206251
2.106672
-2.378383
1.026197

C3B4H7+ (3d)

6
6
1
1
1
6
1
5
5
1
5
1
1
5

0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
1.206226
-2.362403
2.362403
-1.206226

0.000000
1.176115
2.164357
1.642680
0.000000
-1.176115
-2.164357
-0.837329
0.837329
-1.642680
0.000000
0.000000
0.000000
0.000000

1.234720
0.390506
0.836787
-1.994605
2.319061
0.390506
0.836787
-1.136024
-1.136024
-1.994605
-0.096480
0.113611
0.113611
-0.096480

0.000000
1.333175
2.458429
1.293660
0.000000
-1.333175
-2.458429
-0.740246
0.740246
-1.293660
0.000000
0.000000
0.000000
0.000000

1.248987
0.435608
0.777084
-1.926117
2.332815
0.435608
0.777084
-0.994587
-0.994587
-1.926117
0.013758
-0.043643
-0.043643
0.013758

C3B4H7+ (3e)
6
5
1
1
1
5
1
6
6
1
5
1
1
5

0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
0.000000
1.184272
-2.357648
2.357648
-1.184272

C3B7H10+ (4a)
6
5
1
5
5
6
5
5
6
5
1

1.652678
0.744885
1.176525
0.744885
-0.769975
0.657713
-0.752938
0.774889
-1.673545
-0.752938
-1.228781

0 .000000 -0.012584
-1.329166 0.020340
1.671091 1.730881
1.329166 0.020340
-0.934778 -0.905553
0.000000 -1.177112
0.931208 0.949892
0.000000 1.323978
0.000000 0.019724
-0.931208 0.949892
-1.693956 1.714429

5 -0.769975
1 -1.228781
1
1.261973
1
2.724942
1
1.310708
1
1.261973
1 -1.176525
1 1.092008
1 -2.756239

0.934778 -0.905553
1.693956 1.714429
2.377135 -0.135359
0.000000 -0.161754
0.000000 2.374679
-2.377135 -0.135359
-1.671091 -1.730881
0.000000 -2.172159
0.000000 0.016013

C3B7H10+ (4b)
6
5
1
5
6
5
6
5
5
5
1
5
1
1
1
1
1
1
1
1

0.000000
0.913583
0.000000
-0.913583
1.170009
0.913583
-1.170009
-0.913583
0.000000
0.000000
0.000000
0.000000
-2.188019
-1.746006
0.000000
-1.746006
1.746006
2.188019
1.746006
0.000000

0.000000
-0.941299
2.353838
0.941299
0.000000
0.941299
0.000000
-0.941299
0.000000
-1.307436
-2.353838
1.307436
0.000000
1.674055
0.000000
-1.674055
-1.674055
0.000000
1.674055
0.000000

1.672793
0.755510
-1.261459
0.755510
-0.712326
0.755510
-0.712326
0.755510
-1.822655
-0.715212
-1.261459
-0.715212
-1.090568
1.153330
2.754995
1.153330
1.153330
-1.090568
1.153330
-2.997917

C3B7H10+ (4c)
5
5
1
6
5
6
5
5
6
5
1

0.94579
1.20966
-2.64675
-0.34774
-0.34774
-0.34774
-0.34774
1.20966
-0.86299
0.75097
1.43293

-1.5738 0.
-0.16276 0.91673
-0.30278 0.
-0.99521 -0.82657
0.6631 1.30987
-0.99521 0.82657
0.6631 -1.30987
-0.16276 -0.91673
1.4335 0.
1.33195 0.
2.29457 0.

5
1
1
1
1
1
1
1
1

-1.50801
-0.62124
-0.82768
1.33993
1.99615
1.99615
-0.62124
-0.82768
-1.43273

-0.00591
0.95817
-1.75359
-2.68169
-0.24795
-0.24795
0.95817
-1.75359
2.35356

0.
-2.4172
-1.43901
0.
-1.7935
1.7935
2.4172
1.43901
0.

C3B7H10+ (4d)
6
6
1
5
5
5
5
5
5
5
1
6
1
1
1
1
1
1
1
1

-1.650188
-0.648751
1.062096
-0.753113
0.769726
-0.722956
0.735030
-0.750669
1.848682
0.794545
1.119777
0.683879
1.186994
-1.211436
-2.722912
-1.257859
-1.085198
1.119361
-1.140466
3.013773

0.018982
0.504782
0.731365
-0.598111
1.204797
1.179209
-1.254518
-1.202012
-0.017232
-0.449710
-0.783017
0.387586
-2.215004
-0.996518
0.098623
-2.089538
0.935560
2.299547
2.205667
0.033094

0.003268
1.071982
-2.064603
-1.171607
0.458607
-0.578269
-0.422397
0.553375
-0.022780
1.234290
2.318670
-1.105705
-0.941331
-2.180556
0.119299
1.139130
1.967096
0.725891
-0.974973
-0.181990

-0.015532
-0.584088
2.329393
0.585580
0.366274
1.229060
-0.396501
-1.162619
0.030650
-1.252828
-2.227864

-0.054350
-1.027089
0.594423
1.177970
-1.083760
-0.530872
1.280794
0.644851
0.033201
-0.357693
-0.882438

C3B7H10+ (4e)
6
6
1
5
6
5
5
5
5
5
1

1.643250
0.624591
-1.183746
0.782921
-0.712671
0.743944
-0.767141
0.738774
-1.845600
-0.774771
-1.182547

5
1
1
1
1
1
1
1
1

-0.717005
-1.175794
1.333308
2.709686
1.238185
0.981766
-1.020345
1.173994
-3.011146

1.253240
-0.732390
1.057782
-0.094372
-2.179454
-1.008442
0.651707
2.087769
0.083036

0.444008
2.337895
2.107605
-0.219080
0.970139
-1.959339
-2.085034
-1.212093
-0.122176

0.937247
1.357982
-1.923451
-0.722746
0.437727
0.349608
-1.033440
0.349608
-0.917624
0.437727
0.873450
-1.033440
-1.923451
-1.605115
1.665861
0.595868
2.428775
0.873450
0.595868
-1.685605

0.000000
0.000000
1.454560
0.000000
0.905574
1.297024
-0.835296
-1.297024
0.000000
-0.905574
-1.771319
0.835296
-1.454560
0.000000
0.000000
-2.426180
0.000000
1.771319
2.426180
0.000000

C3B7H10+ (4f)
5
6
1
5
5
5
6
5
5
5
1
6
1
1
1
1
1
1
1
1

1.590449
0.000000
-0.126066
1.366275
-1.128072
0.662143
-0.179290
0.662143
-1.584528
-1.128072
-1.798043
-0.179290
-0.126066
2.147033
2.515102
0.895715
-0.180552
-1.798043
0.895715
-2.475004

C3B7H10+ (4g)
5
5
1
5
6
6
6
5
5
5
1

-1.844423
-0.749967
1.164536
-0.754334
0.727976
-0.694640
0.694537
-0.806996
1.819002
0.708679
1.207788

-0.019946
1.129989
-2.313051
-1.084747
0.307606
-0.650595
-0.263185
0.707787
0.010786
1.274159
2.318019

-0.027177
-0.667905
-0.568369
0.718316
-1.114539
-0.970052
1.147233
1.100338
0.014218
0.314921
0.545234

5
1
1
1
1
1
1
1
1

0.718296
1.068352
-1.070949
-3.007520
-1.131242
-1.110725
1.041235
-0.974301
2.994307

-1.259905
-0.497320
-2.110284
-0.097555
1.265766
1.963851
0.506773
-1.170321
-0.019449

-0.286046
2.139343
1.208194
-0.194473
2.088059
-1.419697
-2.134095
-1.881363
0.007992

C3B7H10+ (4h)
5
5
1
5
6
5
6
5
6
5
1
5
1
1
1
1
1
1
1
1

0.000000
-0.931357
0.000000
0.931357
-1.186836
-0.931357
1.186836
0.931357
0.000000
0.000000
0.000000
0.000000
2.163702
1.768460
0.000000
1.768460
-1.768460
-2.163702
-1.768460
0.000000

0.000000
-0.922278
2.372792
0.922278
0.000000
0.922278
0.000000
-0.922278
0.000000
-1.328564
-2.372792
1.328564
0.000000
1.696873
0.000000
-1.696873
-1.696873
0.000000
1.696873
0.000000

-1.873631
-0.774049
1.258372
-0.774049
0.654566
-0.774049
0.654566
-0.774049
1.626440
0.713888
1.258372
0.713888
1.127492
-1.082788
-3.052019
-1.082788
-1.082788
1.127492
-1.082788
2.708274

0.044266
1.275861
-1.954614
-1.258552
0.657310
-0.311110
-0.566832
0.336707
-0.036768
1.180393
2.020358

-0.016012
0.378716
0.960117
-0.284580
1.137445
1.273759
-0.996667
-1.111657
-0.009263
-0.588117
-1.308563

C3B7H10+ (4i)
5
5
1
5
5
5
6
6
5
5
1

1.843081
0.720424
-1.038489
0.812297
-0.776633
0.794758
-0.670836
0.673462
-1.828327
-0.782784
-1.189072

6
1
1
1
1
1
1
1
1

-0.639331
-0.962917
1.087609
3.004442
0.960595
1.140777
-1.233679
1.111780
-2.974890

-1.014375
-1.174396
-2.311673
0.102097
0.575133
2.374407
1.036139
-0.669212
-0.288241

0.590156
-1.847911
-0.735897
-0.202552
-2.131208
0.491526
2.157209
2.352339
-0.085798

0.000159
-1.310638
1.489316
1.310743
-0.881869
-0.002557
0.913141
0.002712
-0.000138
-0.909309
-1.731950
0.878569
1.738202
2.442715
0.000268
0.004918
-2.442899
-1.495806
-0.004781
-0.000624

0.071806
0.026149
-1.614992
0.020959
-0.822328
-1.273147
0.961806
1.352666
-0.072449
0.965430
1.573449
-0.825886
1.566516
-0.052391
0.120886
2.470072
-0.042802
-1.608960
-2.425204
-0.290934

-1.572979
-0.141336
-0.221373
-1.180280
0.596647
-1.180280
0.596647
-0.141336
1.532996
1.319941
2.339523

0.000000
0.924462
0.000000
-0.915782
1.163416
0.915782
-1.163416
-0.924462
0.000000
0.000000
0.000000

C3B7H10+ (4j)
5
5
1
5
6
5
5
5
6
5
1
6
1
1
1
1
1
1
1
1

1.870453
0.761387
-1.041897
0.761382
-0.612957
0.841264
-0.764430
0.718452
-1.623906
-0.764383
-1.348821
-0.612990
-1.348892
1.094603
3.047781
1.108668
1.094569
-1.041853
1.098364
-2.684025

C3B7H10+ (4k)
5
5
1
5
6
5
6
5
5
5
1

1.016214
1.195158
-2.387863
-0.344096
-0.344096
-0.344096
-0.344096
1.195158
-0.969206
0.724626
1.316926

6
1
1
1
1
1
1
1
1

-1.310831
-0.676204
-0.935962
1.667015
1.998420
1.998420
-0.676204
-0.935962
-1.743243

-0.084709
0.860613
-1.789885
-2.555964
0.022415
0.022415
0.860613
-1.789885
2.416392

0.000000
-2.162679
-1.734113
0.000000
-1.774807
1.774807
2.162679
1.734113
0.000000

1.005492
-0.691842
0.800981
1.363221
-1.231695
0.357558
0.276990
0.357558
-0.963948
-1.231695
-2.010331
0.276990
0.800981
2.372450
1.786099
0.755692
-1.397159
-2.010331
0.755692
-1.364425

0.000000
0.000000
1.492823
0.000000
0.899492
1.317903
-0.881569
-1.317903
0.000000
-0.899492
-1.786269
0.881569
-1.492823
0.000000
0.000000
-2.408423
0.000000
1.786269
2.408423
0.000000

C3B7H12+ (4l)
5
5
1
6
5
5
6
5
5
5
1
6
1
1
1
1
1
1
1
1

-1.543330
-1.377597
1.712517
0.000000
0.114455
-0.638226
0.983567
-0.638226
1.545107
0.114455
0.145934
0.983567
1.712517
0.399223
-2.424974
-0.851494
-2.325782
0.145934
-0.851494
2.651626

C3B9H12+ (5a)
5
5
5
5
1
1
5
1
6
1
6

0.345634
0.216636
0.776480
-0.341469
0.370702
1.398474
1.589382
0.566563
-0.714042
2.710943
0.901146

1.655319
1.009242
-0.694900
-1.637166
1.728699
0.467675
0.520075
2.718014
0.639348
0.887968
0.300821

-0.267867
1.379369
1.373545
0.339647
2.304866
-2.130433
0.340707
-0.727643
-1.174063
0.375106
-1.180532

1
1
5
6
5
5
1
1
5
1
1
1
1

-2.123391
-1.109478
-1.244250
-0.199172
-1.606994
1.258700
-0.583616
-2.638707
-0.979234
-1.677464
1.328928
2.064974
-0.309951

1.900796
0.993306
1.113525
-0.928393
-0.526580
-1.126339
-2.792443
-0.863212
-0.327654
-0.560205
-1.189806
-1.848264
-1.440793

0.394457
-2.120551
0.352156
-1.180656
-0.268103
-0.279308
0.373432
-0.728329
1.379616
2.304926
2.294182
-0.746562
-2.130748

-0.314517
2.380330
-2.233141
-0.314517
-1.337636
0.255143
-1.337636
0.348250
-0.259714
1.358678
1.358678
0.348250
-2.246839
-0.508580
0.342338
-0.508580
-2.246839
0.547395
2.158666
2.158666
-0.453023
0.547395
-1.420859
1.403102

1.298042
0.000000
0.000000
-1.298042
-0.891533
0.000000
0.891533
1.437402
0.000000
-0.893559
0.893559
-1.437402
1.602063
2.162285
0.000000
-2.162285
-1.602063
-2.520019
-1.537992
1.537992
0.000000
2.520019
0.000000
0.000000

C3B9H12+ (5b)
6
1
1
6
5
6
5
5
5
5
5
5
1
1
1
1
1
1
1
1
1
1
5
5

-0.723479
1.674989
-1.785064
-0.723479
0.588602
-1.478045
0.588602
0.847741
1.703834
-0.523483
-0.523483
0.847741
0.836344
-1.350163
-2.558815
-1.350163
0.836344
1.273482
-1.100697
-1.100697
2.869848
1.273482
-0.933856
1.010530

C3B9H12+ (5c)
5
1
1

0.711127 0.502071 1.446231
-1.032303 -2.673076 0.000000
1.109456 2.378766 0.000000

5
5
5
5
5
5
6
6
5
1
1
1
1
1
1
1
1
1
1
6
5

0.711127
-0.824062
1.672613
-0.824062
-0.764126
-1.725727
0.711127
0.711127
-0.764126
-1.268838
1.340758
2.848491
1.340758
-1.268838
-1.155519
1.261552
1.261552
-2.906297
-1.155519
0.639598
-0.742038

0.502071
1.201813
0.071547
1.201813
-0.487691
-0.059477
-1.071663
-1.071663
-0.487691
2.116070
0.811836
0.049222
0.811836
2.116070
-0.932258
-1.871371
-1.871371
-0.111458
-0.932258
1.400243
-1.531158

-1.446231
-0.892170
0.000000
0.892170
1.449484
0.000000
-0.817396
0.817396
-1.449484
1.490992
2.392562
0.000000
-2.392562
-1.490992
-2.470047
-1.301547
1.301547
0.000000
2.470047
0.000000
0.000000

C3B9H5+ (5d)
5
5
5
5
1
1
5
1
5
1
6
1
1
5
6
5
5
1
1
6
1
1

-0.89625 1.43087 -0.25749
-0.00002 1.15851 1.25071
1.45657 0.18055 0.87752
0.89953 -1.39755 0.27619
-0.00002 1.8633 2.19655
-0.00001 0.84487 -2.45732
0.89621 1.4309 -0.25749
-1.48944 2.39496 -0.58943
-1.46702 -0.15731 -0.85531
1.48937 2.395 -0.58943
-0.00001 0.55672 -1.41133
-2.41138 0.22837 1.56832
-2.35379 -0.316 -1.61401
-1.45657 0.18051 0.87752
0.00001 -1.04245 -1.10768
-0.89949 -1.39757 0.27619
1.46703 -0.15727 -0.85532
1.43884 -2.43102 0.4437
-1.43877 -2.43106 0.4437
0.00001 -0.54245 1.43542
0.00001 -0.94056 2.4453
2.41138 0.22843 1.56832

1
1

2.3538 -0.31593 -1.61401
0.00002 -1.70953 -1.96275

C3B9H5+ (5e)
5
1
1
5
5
5
5
6
5
5
5
6
1
1
1
1
1
1
1
1
1
1
6
5

0.767589
-2.857254
2.620860
0.767589
0.698627
0.821230
0.698627
-0.706496
-0.813773
-0.706496
-0.706496
-0.706496
1.210627
1.330418
1.504180
1.330418
1.210627
-1.202686
-1.232447
-1.232447
-1.453858
-1.202686
1.536622
-1.680400

-0.450430
-0.042687
0.120751
-0.450430
1.259718
-1.501553
1.259718
0.393064
1.480258
-1.279310
-1.279310
0.393064
2.079938
-0.652795
-2.463461
-0.652795
2.079938
0.679107
-2.065026
-2.065026
2.468890
0.679107
0.065903
-0.094286

1.428131
0.000000
0.000000
-1.428131
-0.882271
0.000000
0.882271
1.309001
0.000000
-0.891690
0.891690
-1.309001
1.554750
2.442941
0.000000
-2.442941
-1.554750
-2.231206
-1.597270
1.597270
0.000000
2.231206
0.000000
0.000000

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