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

Optimized Cartesian coordinates of the isomers of C

3

B

n­3

H

n+  

(n=5,6,7,10,12)

at B3lyp/6­31G* level

C3B2H5+ (1a)

1 1.742387 -1.005967 0.000000 6 0.000000 0.924687 0.000000 1 0.000000 2.011935 0.000000 6 -0.800803 -0.462344 0.000000 1 -1.742387 -1.005967 0.000000 6 0.800803 -0.462344 0.000000 5 0.000000 0.000000 1.265558 1 0.000000 0.000000 2.437828 1 0.000000 0.000000 -2.437828 5 0.000000 0.000000 -1.265558

C3B2H5+ (1a’)

1 -0.075011 1.944844 -0.253958 6 -0.133603 -0.506670 -0.734848 1 0.128122 -1.189221 -1.541691 6 -0.141580 -0.298664 0.842510 1 0.130641 -0.749289 1.795367 6 0.291363 0.932399 -0.119074 5 -1.365258 -0.051506 0.004547 1 -2.495343 0.262547 -0.044481 1 2.397973 -0.525724 0.073419 5 1.328566 -0.049603 0.003417

C3B2H5+ (1b)

1 -2.136683 0.121392 0.654932 5 0.133414 0.187329 0.999999 1 1.268108 -0.127888 0.999999 6 -1.457800 -0.007459 1.814396 1 -2.136682 0.121392 2.654933 6 -1.457800 -0.007459 0.185603 5 -1.074490 -1.237438 1.000000 1 -1.063423 -2.410394 1.000000 1 -1.299429 2.192021 1.000000 6 -0.953897 1.168503 1.000000

C3B2H5+ (1c)

1 0.000000 0.000000 2.026352 5 0.000000 0.946641 -0.585509 1 0.000000 2.012282 -1.086529 5 0.000000 -0.946641 -0.585509 6 -1.108873 0.000000 0.004116 1 -2.176793 0.000000 0.164321 1 2.176793 0.000000 0.164321 6 1.108873 0.000000 0.004116

C3B3H6+ (2a)

6 0.000000 0.884972 -0.600152 1 1.781649 1.028636 1.259051 5 0.000000 -1.003233 0.740918 5 -0.868826 0.501617 0.740918 6 0.766408 -0.442486 -0.600152 5 0.868826 0.501617 0.740918 6 -0.766408 -0.442486 -0.600152 1 -1.431566 -0.826515 -1.362728 1 0.000000 1.653030 -1.362728 1 0.000000 -2.057271 1.259051 1 1.431566 -0.826515 -1.362728 1 -1.781649 1.028636 1.259051

C3B3H6+ (2b)

5 0.000000 1.229844 0.026007 1 -2.156594 0.000000 0.076871 5 0.000000 -1.229844 0.026007 5 0.000000 0.000000 -1.237689 6 0.000000 0.000000 1.061247 6 -1.081260 0.000000 -0.048708 6 1.081260 0.000000 -0.048708 1 2.156594 0.000000 0.076871 1 0.000000 2.398555 0.130120 1 0.000000 -2.398555 0.130120 1 0.000000 0.000000 2.143223 1 0.000000 0.000000 -2.411806

C3B4H7+ (3a)

5 0 0.000000 -1.329820 0.451294 1 0 0.000000 -2.411299 0.919575 5 0 0.000000 -0.827959 -1.117350 5 0 0.000000 0.827959 -1.117350 1 0 0.000000 -1.536608 -2.058504 6 0 1.057952 0.000000 -0.069634 1 0 -2.138675 0.000000 0.034402 1 0 2.138675 0.000000 0.034402 6 0 -1.057952 0.000000 -0.069634

C3B4H7+ (3b)

5 0.017542 1.403441 0.000000 5 -0.028371 0.407985 1.346825 1 0.140888 0.631732 2.490319 1 0.115598 -1.937395 1.271600 1 0.220858 2.563621 0.000000 5 -0.028371 0.407985 -1.346825 1 0.140888 0.631732 -2.490319 6 -0.028371 -1.006660 -0.729158 6 -0.028371 -1.006660 0.729158 1 0.115598 -1.937395 -1.271600 5 -1.231967 0.167964 0.000000 1 2.110857 -0.125055 0.000000 1 -2.392989 -0.018874 0.000000 6 1.040766 0.055780 0.000000

C3B4H7+ (3c)

5 -0.052926 1.416651 0.000000 6 -0.012520 0.397727 1.166619 1 0.149195 0.724615 2.188657 1 0.159418 -2.007275 1.603950 1 0.068632 2.587197 0.000000 6 -0.012520 0.397727 -1.166619 1 0.149195 0.724615 -2.188657 5 -0.012520 -1.136685 -0.830915 5 -0.012520 -1.136685 0.830915 1 0.159418 -2.007275 -1.603950 5 -1.206251 -0.075300 0.000000 1 2.106672 0.062434 0.000000 1 -2.378383 0.020009 0.000000 6 1.026197 -0.036158 0.000000

6 0.000000 0.000000 1.234720 6 0.000000 1.176115 0.390506 1 0.000000 2.164357 0.836787 1 0.000000 1.642680 -1.994605 1 0.000000 0.000000 2.319061 6 0.000000 -1.176115 0.390506 1 0.000000 -2.164357 0.836787 5 0.000000 -0.837329 -1.136024 5 0.000000 0.837329 -1.136024 1 0.000000 -1.642680 -1.994605 5 1.206226 0.000000 -0.096480 1 -2.362403 0.000000 0.113611 1 2.362403 0.000000 0.113611 5 -1.206226 0.000000 -0.096480

C3B4H7+ (3e)

6 0.000000 0.000000 1.248987 5 0.000000 1.333175 0.435608 1 0.000000 2.458429 0.777084 1 0.000000 1.293660 -1.926117 1 0.000000 0.000000 2.332815 5 0.000000 -1.333175 0.435608 1 0.000000 -2.458429 0.777084 6 0.000000 -0.740246 -0.994587 6 0.000000 0.740246 -0.994587 1 0.000000 -1.293660 -1.926117 5 1.184272 0.000000 0.013758 1 -2.357648 0.000000 -0.043643 1 2.357648 0.000000 -0.043643 5 -1.184272 0.000000 0.013758

C3B7H10+ (4a)

5 -0.769975 0.934778 -0.905553 1 -1.228781 1.693956 1.714429 1 1.261973 2.377135 -0.135359 1 2.724942 0.000000 -0.161754 1 1.310708 0.000000 2.374679 1 1.261973 -2.377135 -0.135359 1 -1.176525 -1.671091 -1.730881 1 1.092008 0.000000 -2.172159 1 -2.756239 0.000000 0.016013

C3B7H10+ (4b)

6 0.000000 0.000000 1.672793 5 0.913583 -0.941299 0.755510 1 0.000000 2.353838 -1.261459 5 -0.913583 0.941299 0.755510 6 1.170009 0.000000 -0.712326 5 0.913583 0.941299 0.755510 6 -1.170009 0.000000 -0.712326 5 -0.913583 -0.941299 0.755510 5 0.000000 0.000000 -1.822655 5 0.000000 -1.307436 -0.715212 1 0.000000 -2.353838 -1.261459 5 0.000000 1.307436 -0.715212 1 -2.188019 0.000000 -1.090568 1 -1.746006 1.674055 1.153330 1 0.000000 0.000000 2.754995 1 -1.746006 -1.674055 1.153330 1 1.746006 -1.674055 1.153330 1 2.188019 0.000000 -1.090568 1 1.746006 1.674055 1.153330 1 0.000000 0.000000 -2.997917

C3B7H10+ (4c)

5 0.94579 -1.5738 0. 5 1.20966 -0.16276 0.91673 1 -2.64675 -0.30278 0.

6 -0.34774 -0.99521 -0.82657 5 -0.34774 0.6631 1.30987 6 -0.34774 -0.99521 0.82657 5 -0.34774 0.6631 -1.30987 5 1.20966 -0.16276 -0.91673 6 -0.86299 1.4335 0.

5 -1.50801 -0.00591 0. 1 -0.62124 0.95817 -2.4172 1 -0.82768 -1.75359 -1.43901 1 1.33993 -2.68169 0.

1 1.99615 -0.24795 -1.7935 1 1.99615 -0.24795 1.7935 1 -0.62124 0.95817 2.4172 1 -0.82768 -1.75359 1.43901 1 -1.43273 2.35356 0.

C3B7H10+ (4d)

6 -1.650188 0.018982 0.003268 6 -0.648751 0.504782 1.071982 1 1.062096 0.731365 -2.064603 5 -0.753113 -0.598111 -1.171607 5 0.769726 1.204797 0.458607 5 -0.722956 1.179209 -0.578269 5 0.735030 -1.254518 -0.422397 5 -0.750669 -1.202012 0.553375 5 1.848682 -0.017232 -0.022780 5 0.794545 -0.449710 1.234290 1 1.119777 -0.783017 2.318670 6 0.683879 0.387586 -1.105705 1 1.186994 -2.215004 -0.941331 1 -1.211436 -0.996518 -2.180556 1 -2.722912 0.098623 0.119299 1 -1.257859 -2.089538 1.139130 1 -1.085198 0.935560 1.967096 1 1.119361 2.299547 0.725891 1 -1.140466 2.205667 -0.974973 1 3.013773 0.033094 -0.181990

C3B7H10+ (4e)

5 -0.717005 1.253240 0.444008 1 -1.175794 -0.732390 2.337895 1 1.333308 1.057782 2.107605 1 2.709686 -0.094372 -0.219080 1 1.238185 -2.179454 0.970139 1 0.981766 -1.008442 -1.959339 1 -1.020345 0.651707 -2.085034 1 1.173994 2.087769 -1.212093 1 -3.011146 0.083036 -0.122176

C3B7H10+ (4f)

5 1.590449 0.937247 0.000000 6 0.000000 1.357982 0.000000 1 -0.126066 -1.923451 1.454560 5 1.366275 -0.722746 0.000000 5 -1.128072 0.437727 0.905574 5 0.662143 0.349608 1.297024 6 -0.179290 -1.033440 -0.835296 5 0.662143 0.349608 -1.297024 5 -1.584528 -0.917624 0.000000 5 -1.128072 0.437727 -0.905574 1 -1.798043 0.873450 -1.771319 6 -0.179290 -1.033440 0.835296 1 -0.126066 -1.923451 -1.454560 1 2.147033 -1.605115 0.000000 1 2.515102 1.665861 0.000000 1 0.895715 0.595868 -2.426180 1 -0.180552 2.428775 0.000000 1 -1.798043 0.873450 1.771319 1 0.895715 0.595868 2.426180 1 -2.475004 -1.685605 0.000000

C3B7H10+ (4g)

5 0.718296 -1.259905 -0.286046 1 1.068352 -0.497320 2.139343 1 -1.070949 -2.110284 1.208194 1 -3.007520 -0.097555 -0.194473 1 -1.131242 1.265766 2.088059 1 -1.110725 1.963851 -1.419697 1 1.041235 0.506773 -2.134095 1 -0.974301 -1.170321 -1.881363 1 2.994307 -0.019449 0.007992

C3B7H10+ (4h)

5 0.000000 0.000000 -1.873631 5 -0.931357 -0.922278 -0.774049 1 0.000000 2.372792 1.258372 5 0.931357 0.922278 -0.774049 6 -1.186836 0.000000 0.654566 5 -0.931357 0.922278 -0.774049 6 1.186836 0.000000 0.654566 5 0.931357 -0.922278 -0.774049 6 0.000000 0.000000 1.626440 5 0.000000 -1.328564 0.713888 1 0.000000 -2.372792 1.258372 5 0.000000 1.328564 0.713888 1 2.163702 0.000000 1.127492 1 1.768460 1.696873 -1.082788 1 0.000000 0.000000 -3.052019 1 1.768460 -1.696873 -1.082788 1 -1.768460 -1.696873 -1.082788 1 -2.163702 0.000000 1.127492 1 -1.768460 1.696873 -1.082788 1 0.000000 0.000000 2.708274

C3B7H10+ (4i)

6 -0.639331 -1.014375 0.590156 1 -0.962917 -1.174396 -1.847911 1 1.087609 -2.311673 -0.735897 1 3.004442 0.102097 -0.202552 1 0.960595 0.575133 -2.131208 1 1.140777 2.374407 0.491526 1 -1.233679 1.036139 2.157209 1 1.111780 -0.669212 2.352339 1 -2.974890 -0.288241 -0.085798

C3B7H10+ (4j)

5 1.870453 0.000159 0.071806 5 0.761387 -1.310638 0.026149 1 -1.041897 1.489316 -1.614992 5 0.761382 1.310743 0.020959 6 -0.612957 -0.881869 -0.822328 5 0.841264 -0.002557 -1.273147 5 -0.764430 0.913141 0.961806 5 0.718452 0.002712 1.352666 6 -1.623906 -0.000138 -0.072449 5 -0.764383 -0.909309 0.965430 1 -1.348821 -1.731950 1.573449 6 -0.612990 0.878569 -0.825886 1 -1.348892 1.738202 1.566516 1 1.094603 2.442715 -0.052391 1 3.047781 0.000268 0.120886 1 1.108668 0.004918 2.470072 1 1.094569 -2.442899 -0.042802 1 -1.041853 -1.495806 -1.608960 1 1.098364 -0.004781 -2.425204 1 -2.684025 -0.000624 -0.290934

C3B7H10+ (4k)

6 -1.310831 -0.084709 0.000000 1 -0.676204 0.860613 -2.162679 1 -0.935962 -1.789885 -1.734113 1 1.667015 -2.555964 0.000000 1 1.998420 0.022415 -1.774807 1 1.998420 0.022415 1.774807 1 -0.676204 0.860613 2.162679 1 -0.935962 -1.789885 1.734113 1 -1.743243 2.416392 0.000000

C3B7H12+ (4l)

5 -1.543330 1.005492 0.000000 5 -1.377597 -0.691842 0.000000 1 1.712517 0.800981 1.492823 6 0.000000 1.363221 0.000000 5 0.114455 -1.231695 0.899492 5 -0.638226 0.357558 1.317903 6 0.983567 0.276990 -0.881569 5 -0.638226 0.357558 -1.317903 5 1.545107 -0.963948 0.000000 5 0.114455 -1.231695 -0.899492 1 0.145934 -2.010331 -1.786269 6 0.983567 0.276990 0.881569 1 1.712517 0.800981 -1.492823 1 0.399223 2.372450 0.000000 1 -2.424974 1.786099 0.000000 1 -0.851494 0.755692 -2.408423 1 -2.325782 -1.397159 0.000000 1 0.145934 -2.010331 1.786269 1 -0.851494 0.755692 2.408423 1 2.651626 -1.364425 0.000000

C3B9H12+ (5a)

1 -2.123391 1.900796 0.394457 1 -1.109478 0.993306 -2.120551 5 -1.244250 1.113525 0.352156 6 -0.199172 -0.928393 -1.180656 5 -1.606994 -0.526580 -0.268103 5 1.258700 -1.126339 -0.279308 1 -0.583616 -2.792443 0.373432 1 -2.638707 -0.863212 -0.728329 5 -0.979234 -0.327654 1.379616 1 -1.677464 -0.560205 2.304926 1 1.328928 -1.189806 2.294182 1 2.064974 -1.848264 -0.746562 1 -0.309951 -1.440793 -2.130748

C3B9H12+ (5b)

6 -0.723479 -0.314517 1.298042 1 1.674989 2.380330 0.000000 1 -1.785064 -2.233141 0.000000 6 -0.723479 -0.314517 -1.298042 5 0.588602 -1.337636 -0.891533 6 -1.478045 0.255143 0.000000 5 0.588602 -1.337636 0.891533 5 0.847741 0.348250 1.437402 5 1.703834 -0.259714 0.000000 5 -0.523483 1.358678 -0.893559 5 -0.523483 1.358678 0.893559 5 0.847741 0.348250 -1.437402 1 0.836344 -2.246839 1.602063 1 -1.350163 -0.508580 2.162285 1 -2.558815 0.342338 0.000000 1 -1.350163 -0.508580 -2.162285 1 0.836344 -2.246839 -1.602063 1 1.273482 0.547395 -2.520019 1 -1.100697 2.158666 -1.537992 1 -1.100697 2.158666 1.537992 1 2.869848 -0.453023 0.000000 1 1.273482 0.547395 2.520019 5 -0.933856 -1.420859 0.000000 5 1.010530 1.403102 0.000000

C3B9H12+ (5c)

5 0.711127 0.502071 -1.446231 5 -0.824062 1.201813 -0.892170 5 1.672613 0.071547 0.000000 5 -0.824062 1.201813 0.892170 5 -0.764126 -0.487691 1.449484 5 -1.725727 -0.059477 0.000000 6 0.711127 -1.071663 -0.817396 6 0.711127 -1.071663 0.817396 5 -0.764126 -0.487691 -1.449484 1 -1.268838 2.116070 1.490992 1 1.340758 0.811836 2.392562 1 2.848491 0.049222 0.000000 1 1.340758 0.811836 -2.392562 1 -1.268838 2.116070 -1.490992 1 -1.155519 -0.932258 -2.470047 1 1.261552 -1.871371 -1.301547 1 1.261552 -1.871371 1.301547 1 -2.906297 -0.111458 0.000000 1 -1.155519 -0.932258 2.470047 6 0.639598 1.400243 0.000000 5 -0.742038 -1.531158 0.000000

C3B9H5+ (5d)

1 2.3538 -0.31593 -1.61401 1 0.00002 -1.70953 -1.96275

C3B9H5+ (5e)