Ab initio Calculations on the C4H6+. Potential Energy Surface.2. The Reaction of Ethylene Radical Cation with Acetylene by Vojtech Hrouda, Petr Carsky*, Marek Ingr, Zdenek Chval, G. Narahari Sastry, and Thomas Bally* SUPPORTING INFORMATION ********************** UMP2(full)/6-31G*: (Geometry in Angstroms) *********************************************************** ========================================================== 1. AC, Acetylene, Dh symmetry ---------------------------------------------------------- Energy=-77.0762154 Zero-point correction= .025845 Thermal correction to Energy= .029029 Thermal correction to Enthalpy= .029973 Thermal correction to Gibbs Free Energy= .006639 X Y Z 6 .000000 .000000 .608229 6 .000000 .000000 -.608229 1 .000000 .000000 1.673909 1 .000000 .000000 -1.673909 ========================================================== 2. AC+., Acetylene+., Dh symmetry ---------------------------------------------------------- Energy=-76.6728708\S2=0.754 Zero-point correction= .025997 Thermal correction to Energy= .028848 Thermal correction to Enthalpy= .029792 Thermal correction to Gibbs Free Energy= .006288 X Y Z 6 .000000 .000000 .628981 6 .000000 .000000 -.628981 1 .000000 .000000 1.710396 1 .000000 .000000 -1.710396 ========================================================== 3. ET, Ethylene, D2h symmetry ---------------------------------------------------------- Energy=-78.2942862 Zero-point correction= .052078 Thermal correction to Energy= .055112 Thermal correction to Enthalpy= .056057 Thermal correction to Gibbs Free Energy= .031203 X Y Z 6 .000000 .000000 .667466 6 .000000 .000000 -.667466 1 .000000 .922937 1.237536 1 .000000 .922937 -1.237536 1 .000000 -.922937 1.237536 1 .000000 -.922937 -1.237536 ========================================================== 4. ET+., Ethylene+., D2 symmetry ---------------------------------------------------------- Energy=-77.9265060\S2=0.754 Zero-point correction= .050223 Thermal correction to Energy= .053897 Thermal correction to Enthalpy= .054842 Thermal correction to Gibbs Free Energy= .027837 X Y Z 6 .707595 .000000 .000000 6 -.707595 .000000 .000000 1 1.262131 .932745 .052050 1 1.262131 -.932745 -.052050 1 -1.262131 .932745 -.052050 1 -1.262131 -.932745 .052050 ========================================================== 5. PLC+., Planar complex+., PPC+. <-> PPC+., C2v symmetry ---------------------------------------------------------- Energy=-155.0321455\S2=0.759\V(imag)=-79 Zero-point correction= .082076 Thermal correction to Energy= .087404 Thermal correction to Enthalpy= .088349 Thermal correction to Gibbs Free Energy= .053535 X Y Z 6 .000000 -.690400 -1.213799 6 .000000 .690400 -1.213799 6 .000000 -.617200 1.382501 6 .000000 .617200 1.382501 1 -.931419 -1.246906 -1.252581 1 .931419 -1.246906 -1.252581 1 -.931419 1.246906 -1.252581 1 .931419 1.246906 -1.252581 1 .000000 -1.685104 1.492947 1 .000000 1.685104 1.492947 ========================================================== 6. PPC+., Perpendicular complex+., C2v symmetry ---------------------------------------------------------- Energy=-155.0371153\S2=0.759 Zero-point correction= .082015 Thermal correction to Energy= .087989 Thermal correction to Enthalpy= .088933 Thermal correction to Gibbs Free Energy= .053522 X Y Z 6 .691632 .000000 -1.153578 6 -.691632 .000000 -1.153578 6 .000000 .616754 1.315601 6 .000000 -.616754 1.315601 1 1.255732 -.927081 -1.185750 1 1.255732 .927081 -1.185750 1 -1.255732 -.927081 -1.185750 1 -1.255732 .927081 -1.185750 1 .000000 1.686948 1.399367 1 .000000 -1.686948 1.399367 ========================================================== 7. TC+., Three-membered ring complex+., Cs symmetry ---------------------------------------------------------- Energy=-155.0376815\S2=0.778 Zero-point correction= .081554 Thermal correction to Energy= .087533 Thermal correction to Enthalpy= .088477 Thermal correction to Gibbs Free Energy= .052863 X Y Z 6 -.364714 1.002490 .000000 6 -.364714 -1.286083 .615131 6 -.364714 -1.286083 -.615131 6 1.009906 1.234131 .000000 1 -.940032 1.067936 .918761 1 -.940032 1.067936 -.918761 1 -.370404 -1.379155 1.684473 1 -.370404 -1.379155 -1.684473 1 1.563141 1.317850 .928544 1 1.563141 1.317850 -.928544 ========================================================== 8. LC+., Linear complex+., C1 symmetry ---------------------------------------------------------- Energy=-155.0364211\S2=0.886 Zero-point correction= .085689 Thermal correction to Energy= .091114 Thermal correction to Enthalpy= .092058 Thermal correction to Gibbs Free Energy= .057598 X Y Z 6 -1.696831 -.169104 -.275731 6 -.783666 .579552 .110856 6 .572938 -.401295 .510976 6 1.594560 .051218 -.376633 1 -2.378303 -.943384 -.584203 1 -.625407 1.634550 .291570 1 .295349 -1.449250 .412059 1 .664730 -.108531 1.558987 1 1.839840 -.502760 -1.275161 1 2.081787 1.007147 -.220055 ========================================================== 9. TS1: PPC+. <-> TC+., Cs symmetry ---------------------------------------------------------- Energy=-155.0370864\S2=0.762\V(imag)=-88 Zero-point correction= 0.081779 Thermal correction to Energy= 0.086980 Thermal correction to Enthalpy= 0.087924 Thermal correction to Gibbs Free Energy= 0.053747 X Y Z 6 -1.243594 .674925 .000000 6 .000000 1.280038 .000000 6 .708824 -1.115564 -.616500 6 .708824 -1.115564 .616500 1 -1.757377 .442348 .927377 1 -1.757377 .442348 -.927377 1 .484511 1.574274 .926204 1 .484511 1.574274 -.926204 1 .750704 -1.188125 -1.686626 1 .750704 -1.188125 1.686626 ========================================================== 10. TS2: PPC+. <-> CC+., LC+. <-> LC+., Cs symmetry ---------------------------------------------------------- Energy=-155.0287616\S2=0.889\V(imag)1=-322,V(imag)2=-77 Zero-point correction= .083253 Thermal correction to Energy= .087857 Thermal correction to Enthalpy= .088801 Thermal correction to Gibbs Free Energy= .055791 X Y Z 6 -.532926 -.984635 .688200 6 -.532926 -.984635 -.688200 6 1.215294 1.108175 .000000 6 .000000 1.124261 .000000 1 -1.415348 -.707256 1.257986 1 .320448 -1.351737 1.249716 1 -1.415348 -.707256 -1.257986 1 .320448 -1.351737 -1.249716 1 2.282659 .996417 .000000 1 -.989512 1.542574 .000000 ========================================================== 11.TS3: LC+. <-> CC+., C1 symmetry ---------------------------------------------------------- Energy=-155.0356691\S2=0.909\V(imag)=-476 Zero-point correction= 0.086095 Thermal correction to Energy= 0.090714 Thermal correction to Enthalpy= 0.091659 Thermal correction to Gibbs Free Energy= 0.059004 X Y Z 6 1.621849 -0.153510 -0.268838 6 0.678590 -0.147890 0.553472 6 -0.613558 0.726994 -0.028899 6 -1.402897 -0.452759 -0.217047 1 2.289357 -0.105919 -1.111549 1 0.546670 -0.525060 1.559866 1 -0.338857 1.280140 -0.924062 1 -0.861659 1.386985 0.801522 1 -1.429371 -0.953207 -1.179272 1 -1.910048 -0.919951 0.621370 ========================================================== 12. TS4: TC+. <-> LC+., C1 symmetry ---------------------------------------------------------- Energy=-155.0355076\S2=0.800\V(imag)=-169 Zero-point correction= 0.082332 Thermal correction to Energy= 0.087603 Thermal correction to Enthalpy= 0.088547 Thermal correction to Gibbs Free Energy= 0.054573 X Y Z 6 -1.407687 -0.443858 -0.247593 6 -1.018995 0.704435 -0.074829 6 0.523610 -0.208858 0.607355 6 1.565520 0.002660 -0.356752 1 -1.728515 -1.458303 -0.400683 1 -0.942046 1.776997 -0.047495 1 0.307849 -1.245297 0.869144 1 0.489759 0.417733 1.497528 1 1.854972 -0.786824 -1.037806 1 2.043292 0.969420 -0.449770 ========================================================== 13. BU1+., but-3-en-3-ylium-1-yl, C1 symmetry ---------------------------------------------------------- Energy=-155.0486658\S2=0.768 Zero-point correction= .079595 Thermal correction to Energy= .085498 Thermal correction to Enthalpy= .086442 Thermal correction to Gibbs Free Energy= .051322 X Y Z 6 .670110 .130017 -.052923 6 -.672438 .548352 -.011191 6 -1.751613 -.475589 -.007768 6 1.896877 -.216526 -.005103 1 -.569564 1.047712 1.004488 1 -.838038 1.413559 -.669651 1 -1.558703 -1.479498 .341202 1 -2.761362 -.152959 -.212644 1 2.378255 -.601428 -.910259 1 2.491796 -.144909 .908771 ========================================================== 14. MCPE+., Methylcyclopropene+., C1 symmetry ---------------------------------------------------------- Energy=-155.0627111\S2=0.778 Zero-point correction= 0.082803 Thermal correction to Energy= 0.087951 Thermal correction to Enthalpy= 0.088895 Thermal correction to Gibbs Free Energy= 0.055305 X Y Z 6 0.164276 -0.281651 0.383942 6 -0.917293 0.738414 0.107493 6 -1.259995 -0.442249 -0.270649 6 1.524407 0.024745 -0.187032 1 0.162639 -1.002077 1.210957 1 -0.934087 1.819401 0.029873 1 -1.897178 -1.287877 -0.496335 1 2.167914 0.431275 0.597924 1 1.469085 0.725570 -1.019767 1 1.963255 -0.921850 -0.525174 ========================================================== 15. BTY+., 1-Butyne+., (A' state!!!), Cs symmetry (note: it is necessary to alter orbitals 14 and 15) ---------------------------------------------------------- Energy=-155.0621063\S2=0.768 Zero-point correction= .086032 Thermal correction to Energy= .091144 Thermal correction to Enthalpy= .092088 Thermal correction to Gibbs Free Energy= .058337 X Y Z 6 .000000 .809025 .000000 6 -.825783 -.342852 .000000 6 .123478 -1.609156 .000000 6 .785772 1.780783 .000000 1 1.453469 2.625451 .000000 1 -1.446917 -.361646 .901347 1 -1.446917 -.361646 -.901347 1 -.545917 -2.470788 .000000 1 .742742 -1.629086 .895686 1 .742742 -1.629086 -.895686 ========================================================== 16. CC+., Cyclopropylcarbene+., Cs symmetry ---------------------------------------------------------- Energy=-155.0654418\S2=0.837 Zero-point correction= 0.086601 Thermal correction to Energy= 0.091060 Thermal correction to Enthalpy= 0.092004 Thermal correction to Gibbs Free Energy= 0.059582 X Y Z 6 -0.255402 0.606431 0.000000 6 -0.255402 -0.857572 0.712780 6 -0.255402 -0.857572 -0.712780 6 0.921300 1.228043 0.000000 1 -1.199718 1.148420 0.000000 1 -1.186204 -0.959732 1.262644 1 -1.186204 -0.959732 -1.262644 1 1.331149 2.234169 0.000000 1 0.655208 -1.089553 1.253781 1 0.655208 -1.089553 -1.253781 ========================================================== 17. PRC+., Propenylcarbene+., Cs symmetry ---------------------------------------------------------- Energy=-155.0664375\S2=0.988 Zero-point correction= 0.084926 Thermal correction to Energy= 0.089956 Thermal correction to Enthalpy= 0.090900 Thermal correction to Gibbs Free Energy= 0.057262 X Y Z 6 -1.433911 0.549320 0.000000 6 0.000000 0.808242 0.000000 6 1.034162 -0.136612 0.000000 6 0.711691 -1.432183 0.000000 1 -1.710818 -0.503163 0.000000 1 -1.872623 1.065356 0.867882 1 -1.872623 1.065356 -0.867882 1 0.296439 1.858405 0.000000 1 2.077828 0.177811 0.000000 1 1.210143 -2.396361 0.000000 ========================================================== 18. BU2+., but-3-en-3-ylium-1-yl, Cs symmetry ---------------------------------------------------------- Energy=-155.0690101\S2=0.812 Zero-point correction= 0.084838 Thermal correction to Energy= 0.089722 Thermal correction to Enthalpy= 0.090666 Thermal correction to Gibbs Free Energy= 0.057699 X Y Z 6 0.943719 1.355921 0.000000 6 0.000000 0.501416 0.000000 6 -1.095366 -0.400183 0.000000 6 0.098564 -1.331327 0.000000 1 2.004078 1.110010 0.000000 1 0.670280 2.415197 0.000000 1 -1.671837 -0.436185 0.925916 1 -1.671837 -0.436185 -0.925916 1 0.493906 -1.703899 0.938173 1 0.493906 -1.703899 -0.938173 ========================================================== 19. MCPA+., Methylenecyclopropane+., C2 symmetry ---------------------------------------------------------- Energy=-155.0781989\S2=0.782 Zero-point correction= 0.084441 Thermal correction to Energy= 0.089024 Thermal correction to Enthalpy= 0.089969 Thermal correction to Gibbs Free Energy= 0.057447 X Y Z 6 0.302816 -0.000015 -0.000033 6 1.665316 -0.000008 0.000009 6 -0.956494 0.752195 -0.057839 6 -0.956517 -0.752182 0.057848 1 2.224992 -0.813970 -0.459361 1 2.224974 0.813979 0.459356 1 -1.206806 1.220209 -1.007718 1 -1.183492 1.351357 0.826435 1 -1.183628 -1.351359 -0.826387 1 -1.206762 -1.220160 1.007761 ========================================================== 20. CB+., Cyclobutene+., C2v symmetry ---------------------------------------------------------- Energy=-155.0945190\S2=0.756 Zero-point correction= 0.085622 Thermal correction to Energy= 0.089913 Thermal correction to Enthalpy= 0.090858 Thermal correction to Gibbs Free Energy= 0.059364 X Y Z 6 0.000000 0.780719 -0.689033 6 0.000000 -0.780719 -0.689033 6 0.000000 0.713366 0.794022 6 0.000000 -0.713366 0.794022 1 0.000000 1.451675 1.593123 1 0.000000 -1.451675 1.593123 1 0.884599 1.276043 -1.111529 1 -0.884599 1.276043 -1.111529 1 -0.884599 -1.276043 -1.111529 1 0.884599 -1.276043 -1.111529 ========================================================== 21. 12BD+., Buta-1,2-diene+., C1 symmetry ---------------------------------------------------------- Energy=-155.0934006\S2=0.780 Zero-point correction= 0.085475 Thermal correction to Energy= 0.090878 Thermal correction to Enthalpy= 0.091822 Thermal correction to Gibbs Free Energy= 0.057337 X Y Z 6 -0.717517 0.163444 -0.016723 6 0.601102 0.552313 -0.064701 6 1.734679 -0.375670 0.039856 6 -1.948852 -0.202157 0.016716 1 -2.596719 0.066264 0.854957 1 -2.386043 -0.791757 -0.793151 1 0.803132 1.619702 -0.172738 1 1.441964 -1.423647 0.044661 1 2.455342 -0.167362 -0.760557 1 2.265847 -0.130781 0.975946 ========================================================== 22. cis-BD+., cis-Buta-1,3-diene, C2v symmetry ---------------------------------------------------------- Energy=-155.1181845\S2=0.926 Zero-point correction= .086801 Thermal correction to Energy= .091579 Thermal correction to Enthalpy= .092523 Thermal correction to Gibbs Free Energy= .060075 X Y Z 6 .000000 1.495315 -.532277 6 .000000 .707750 .601653 6 .000000 -.707750 .601653 6 .000000 -1.495315 -.532277 1 .000000 1.088880 -1.537738 1 .000000 2.576615 -.446463 1 .000000 1.205590 1.567947 1 .000000 -1.205590 1.567947 1 .000000 -1.088880 -1.537738 1 .000000 -2.576615 -.446463 ========================================================== 23. trans-BD+., trans-Buta-1,3-diene+., C2h symmetry ---------------------------------------------------------- Energy=-155.1248965\S2=0.913 Zero-point correction= .086791 Thermal correction to Energy= .091500 Thermal correction to Enthalpy= .092444 Thermal correction to Gibbs Free Energy= .060322 X Y Z 6 .603620 1.742559 .000000 6 .603620 .359959 .000000 6 -.603620 -.359959 .000000 6 -.603620 -1.742559 .000000 1 -.325454 2.305082 .000000 1 1.530246 2.306804 .000000 1 1.549455 -.177558 .000000 1 -1.549455 .177558 .000000 1 .325454 -2.305082 .000000 1 -1.530246 -2.306804 .000000 ========================================================== 24. TS5: CC+. <-> CB+., C1 symmetry ---------------------------------------------------------- Energy=-155.0645115\S2=0.833\V(imag)=-179 Zero-point correction= .086464 Thermal correction to Energy= .090233 Thermal correction to Enthalpy= .091177 Thermal correction to Gibbs Free Energy= .060149 X Y Z 6 -.676238 .835552 .067823 6 -.997466 -.525492 -.275648 6 .397678 -.407483 .402464 6 1.445662 .028812 -.299959 1 -.382451 1.532451 -.711983 1 -.977434 1.271607 1.015670 1 -.979058 -.817267 -1.319914 1 -1.677864 -1.078873 .363911 1 .491193 -.709480 1.445397 1 2.507797 .213230 -.161168 ========================================================== 25. TS6: CB+. <-> cis-BD+., C1 symmetry ---------------------------------------------------------- Energy=-155.0598720\S2=0.974\V(imag)=-627 Zero-point correction= .085154 Thermal correction to Energy= .089351 Thermal correction to Enthalpy= .090295 Thermal correction to Gibbs Free Energy= .058459 X Y Z 6 1.461355 .203690 -.120464 6 .384789 -.553540 .223695 6 -.944173 -.526196 -.437414 6 -.994859 .726195 .166816 1 1.436924 .932927 -.923842 1 2.406056 .071692 .396637 1 .471034 -1.269946 1.038363 1 -1.645192 -1.340810 -.300286 1 -.520692 1.598375 -.271341 1 -1.590802 .906864 1.064671 ========================================================== 26. TS7: CB+. <-> trans-BD+., C2 symmetry ---------------------------------------------------------- Energy=-155.0470586\S2=0.893\V(imag)=-538 Zero-point correction= 0.094429 Thermal correction to Energy= 0.098384 Thermal correction to Enthalpy= 0.099328 Thermal correction to Gibbs Free Energy= 0.068616 X Y Z 6 0.205910 1.091979 -0.573408 6 -0.205910 0.690407 0.697931 6 0.205910 -0.690407 0.697931 6 -0.205910 -1.091979 -0.573408 1 -0.353830 1.831968 -1.148049 1 1.203368 0.850921 -0.932475 1 -0.940401 1.180623 1.333386 1 0.940401 -1.180623 1.333386 1 0.353830 -1.831968 -1.148049 1 -1.203368 -0.850921 -0.932475 ========================================================== 27. TS8: cis-BD+. <-> trans-BD+., C1 symmetry ---------------------------------------------------------- Energy=-155.0809081\S2=0.761\V(imag)=-353 Zero-point correction= .088545 Thermal correction to Energy= .093162 Thermal correction to Enthalpy= .094106 Thermal correction to Gibbs Free Energy= .061292 X Y Z 6 -1.707883 -.388123 .109459 6 -.641179 .472391 -.260187 6 .684041 .356049 .328872 6 1.678571 -.344847 -.181491 1 -2.657057 -.358192 -.418008 1 -1.580978 -1.095128 .924641 1 -.856809 1.264105 -.980410 1 .788769 .905695 1.270584 1 1.595063 -.896932 -1.111789 1 2.629711 -.392373 .335065 ========================================================== 28. TS9: LC+. <-> trans-BD+., C1 symmetry ---------------------------------------------------------- Energy=-155.0209479\S2=0.765\V(imag)=-671 Zero-point correction= 0.080118 Thermal correction to Energy= 0.084964 Thermal correction to Enthalpy= 0.085908 Thermal correction to Gibbs Free Energy= 0.052946 X Y Z 6 -1.267077 -0.467893 -0.249788 6 -0.878494 0.709999 0.033483 6 0.331134 -0.116925 0.486814 6 1.574175 0.021235 -0.282907 1 -1.807110 -1.317174 -0.650854 1 -1.085370 1.768875 0.008624 1 -0.095796 -1.225713 0.292778 1 0.377891 -0.178803 1.577523 1 2.471081 -0.461413 0.080090 1 1.580878 0.535728 -1.233778 ========================================================== 29. TS10: BU1+. <-> LC+.), C1 symmetry ---------------------------------------------------------- Energy=-155.0208647\S2=0.771\V(imag)=-391 Zero-point correction= .079617 Thermal correction to Energy= .085001 Thermal correction to Enthalpy= .085946 Thermal correction to Gibbs Free Energy= .051529 X Y Z 6 -.741392 .164387 .266171 6 .674179 .607137 -.200389 6 1.634460 -.497616 .019432 6 -1.841429 -.275473 -.140592 1 .562446 .871662 -1.253390 1 .914040 1.504527 .372166 1 1.743813 -1.277094 -.721431 1 2.183869 -.572558 .947395 1 -.936708 .140067 1.374439 1 -2.822366 -.657213 -.386909 ========================================================== 30. TS11: BU1+. <-> cis-BD+., C1 symmetry ---------------------------------------------------------- Energy=-155.0471793\S2=0.794\V(imag)=-381 Zero-point correction= 0.081296 Thermal correction to Energy= 0.086113 Thermal correction to Enthalpy= 0.087057 Thermal correction to Gibbs Free Energy= 0.054078 X Y Z 6 0.652409 0.127272 -0.070271 6 -0.668893 0.509820 -0.058528 6 -1.784113 -0.422450 0.003093 6 1.888424 -0.206054 -0.005702 1 -0.107554 0.625826 1.043449 1 -0.866679 1.547753 -0.340095 1 -1.614638 -1.481012 0.143473 1 -2.789978 -0.032180 -0.047442 1 2.381720 -0.526913 -0.923607 1 2.470166 -0.185008 0.912665 ========================================================== 31. (quasi) TS12: BU1+. <-> BU2+., C1 symmetry ---------------------------------------------------------- Energy-155.0468614\S2=0.764\V(imag)=-281 Zero-point correction= 0.078887 Thermal correction to Energy= 0.084324 Thermal correction to Enthalpy= 0.085268 Thermal correction to Gibbs Free Energy= 0.050958 X Y Z 6 0.651980 0.179176 -0.038781 6 -0.694669 0.624715 -0.016992 6 -1.665466 -0.528507 0.042966 6 1.854977 -0.245787 -0.019348 1 -0.726464 1.213348 0.935959 1 -0.892345 1.337052 -0.824659 1 -1.471930 -1.377886 0.681292 1 -2.553467 -0.477039 -0.568770 1 2.165691 -1.049714 -0.695498 1 2.597579 0.176658 0.664598 ========================================================== 32. TS13: BU2+. <-> MCPA-d+., C1 symmetry (MCPA-d is another shallow minimum between BU2+. and MCPA+.) ---------------------------------------------------------- Energy=-155.0686818\S2=0.817\V(imag)=-417 Zero-point correction= 0.084473 Thermal correction to Energy= 0.088841 Thermal correction to Enthalpy= 0.089785 Thermal correction to Gibbs Free Energy= 0.057672 X Y Z 6 -0.409728 -0.241699 0.018457 6 0.928633 -0.727157 -0.032910 6 1.050656 0.774388 0.015106 6 -1.641444 0.089545 -0.002642 1 1.280890 -1.193216 0.890301 1 1.223084 -1.212031 -0.963204 1 1.238026 1.255647 0.968024 1 1.080135 1.365713 -0.894734 1 -2.002747 1.105472 -0.153684 1 -2.388102 -0.692048 0.165237 ========================================================== 33. MCPA-d+., Methylenecyclopropane-distorted+., C1 symmetry ---------------------------------------------------------- Energy=-155.0731486\S2=0.782 Zero-point correction= 0.088161 Thermal correction to Energy= 0.092733 Thermal correction to Enthalpy= 0.093677 Thermal correction to Gibbs Free Energy= 0.061167 X Y Z 6 -0.374888 -0.229265 -0.003404 6 1.003190 -0.689012 -0.050266 6 0.974170 0.786573 0.048924 6 -1.652295 0.032235 -0.005039 1 1.329117 -1.207101 0.856360 1 1.299404 -1.138961 -0.996233 1 1.091397 1.260266 1.017770 1 0.998986 1.413178 -0.839318 1 -2.063168 0.973132 -0.373173 1 -2.356803 -0.703704 0.393307 ========================================================== 34. TS13-d: MCPA-d+. <-> MCPA+., C1 symmetry ---------------------------------------------------------- Energy=-155.0727901\S2=0.789\V(imag)=-603 Zero-point correction= 0.083633 Thermal correction to Energy= 0.088025 Thermal correction to Enthalpy= 0.088969 Thermal correction to Gibbs Free Energy= 0.056744 X Y Z 6 -0.363940 -0.205863 0.001094 6 1.016386 -0.683987 -0.059236 6 0.948298 0.787191 0.056309 6 -1.646992 0.012953 -0.006262 1 1.338896 -1.216896 0.839647 1 1.299361 -1.134118 -1.008375 1 1.088510 1.252439 1.026093 1 0.969918 1.425038 -0.825004 1 -2.086988 0.905518 -0.454760 1 -2.332208 -0.693747 0.470968 ========================================================== 35. TS14: BU1+. <-> 12BD+., C1 symmetry ---------------------------------------------------------- Energy=-155.0343805\S2=0.900\V(imag)=-1545 Zero-point correction= .081451 Thermal correction to Energy= .086159 Thermal correction to Enthalpy= .087103 Thermal correction to Gibbs Free Energy= .054352 X Y Z 6 .688815 .140423 -.048504 6 -.631805 .526529 -.050394 6 -1.753250 -.423550 -.051239 6 1.906728 -.189397 .007776 1 -.980833 .287211 1.055681 1 -.854350 1.568279 -.283842 1 -1.574402 -1.484155 .082685 1 -2.757958 -.020662 -.050280 1 2.428475 -.534191 -.887343 1 2.476143 -.140511 .937266 ========================================================== 36. TS15: 12BD+. <-> trans-BD+., C1 symmetry ---------------------------------------------------------- Energy=-155.0256476\S2=0.960\V(imag)=-774 Zero-point correction= .081863 Thermal correction to Energy= .086153 Thermal correction to Enthalpy= .087097 Thermal correction to Gibbs Free Energy= .055134 X Y Z 6 -1.378861 -.449297 .089283 6 -.690601 .817276 -.079130 6 .352673 -.024389 -.156729 6 1.712544 -.125063 .074149 1 -1.703785 -.794658 1.074178 1 -1.801276 -.960597 -.777236 1 -.875217 1.840437 .207987 1 -.103979 -1.116561 -.317783 1 2.280202 .794422 .158713 1 2.229524 -1.074202 .088703 ========================================================== 37. TS16: CC+. <-> BTY+., C1 symmetry ---------------------------------------------------------- Energy=-155.0043074\S2=0.937\V(imag)=-716 Zero-point correction= .084004 Thermal correction to Energy= .088157 Thermal correction to Enthalpy= .089101 Thermal correction to Gibbs Free Energy= .057327 X Y Z 6 .732077 .831722 .000103 6 -.448976 -.049263 -.170657 6 1.102901 -.604128 .116212 6 -1.712232 -.173867 .052195 1 -.095777 -1.079003 -.628614 1 .729168 1.400923 .924393 1 1.092322 1.358288 -.879842 1 1.667450 -1.059358 -.698451 1 1.147978 -1.095977 1.084072 1 -2.583757 .448344 .211323 ========================================================== 38. TS17: CC+. <-> MCPA+., C1 symmetry ---------------------------------------------------------- Energy=-155.0195395\S2-1=0.758\V(imag)=-661 Zero-point correction= 0.081829 Thermal correction to Energy= 0.086080 Thermal correction to Enthalpy= 0.087024 Thermal correction to Gibbs Free Energy= 0.055137 X Y Z 6 -1.665915 -0.124716 -0.163173 6 -0.375222 -0.033075 0.188382 6 0.904805 0.769742 -0.068230 6 0.931413 -0.726888 -0.065112 1 -0.853605 0.015609 1.245041 1 -2.527602 0.544047 -0.154208 1 0.914077 1.308273 -1.010359 1 1.310916 1.295040 0.790214 1 0.996838 -1.256092 -1.010641 1 1.388893 -1.217252 0.788747 ========================================================== 39. TS18: cis-BD+. <-> PRC+., C1 symmetry ---------------------------------------------------------- Energy=-155.0330156\S2=0.903\V(imag)=-1811 Zero-point correction= 0.081426 Thermal correction to Energy= 0.085487 Thermal correction to Enthalpy= 0.086431 Thermal correction to Gibbs Free Energy= 0.054851 X Y Z 6 -1.169451 -0.681478 -0.144695 6 -0.824467 0.592470 0.118405 6 0.538775 0.750484 -0.095893 6 1.245695 -0.494062 0.056561 1 -2.027503 -1.338466 -0.007991 1 0.292749 -1.244505 -0.156801 1 -1.555354 1.367926 0.335495 1 1.032589 1.691061 -0.331778 1 2.137077 -0.675555 -0.542484 1 1.377131 -0.804950 1.097296 ========================================================== 40. TS19: MCPE+. <-> PRC+., C1 symmetry ---------------------------------------------------------- Energy=-155.0528502\S2=0.861\V(imag)=-379 Zero-point correction= .083170 Thermal correction to Energy= .087921 Thermal correction to Enthalpy= .088865 Thermal correction to Gibbs Free Energy= .056022 X Y Z 6 .264367 -.557510 .255025 6 -1.153090 .757997 .106974 6 -1.062294 -.471227 -.266082 6 1.462265 .218009 -.139437 1 .402019 -1.326739 1.019909 1 -1.062672 1.790677 .397833 1 -1.796312 -1.257874 -.432775 1 1.961327 .660204 .728184 1 1.259749 .970467 -.901043 1 2.168400 -.520352 -.550990 ========================================================== 41. C1+., complex for decay to Cyclopropenylium and CH3. (nonlinear) Cs symmetry ---------------------------------------------------------- Energy=-155.0441770\S2=0.760 Zero-point correction= .079033 Thermal correction to Energy= .086291 Thermal correction to Enthalpy= .087235 Thermal correction to Gibbs Free Energy= .046946 X Y Z 6 .822448 .236247 .000000 6 .822448 -.952464 .681713 6 .822448 -.952464 -.681713 6 -1.885162 1.280821 .000000 1 .891718 1.314459 .000000 1 .825134 -1.493670 1.619351 1 .825134 -1.493670 -1.619351 1 -1.802897 1.827131 -.929995 1 -1.802897 1.827131 .929995 1 -2.429275 .345781 .000000 ========================================================== 42. C2+., complex for decay to Cyclopropenylium and CH3. (linear) Cs symmetry ---------------------------------------------------------- Energy==-155.0456994\S2=0.760 Zero-point correction= 0.078974 Thermal correction to Energy= 0.086283 Thermal correction to Enthalpy= 0.087228 Thermal correction to Gibbs Free Energy= 0.045879 X Y Z 6 0.002422 0.478117 0.000000 6 -0.000638 1.665088 0.682695 6 -0.000638 1.665088 -0.682695 6 -0.000638 -2.916982 0.000000 1 0.004470 -0.614981 0.000000 1 -0.001960 2.207064 1.620210 1 -0.001960 2.207064 -1.620210 1 -0.537957 -3.046788 -0.929676 1 -0.537957 -3.046788 0.929676 1 1.072319 -3.053442 0.000000 ========================================================== 43. C3H3+, Cyclopropenylium, D3h symmetry ---------------------------------------------------------- Energy=-115.3636486 Zero-point correction= .045921 Thermal correction to Energy= .049051 Thermal correction to Enthalpy= .049996 Thermal correction to Gibbs Free Energy= .023975 X Y Z 6 .000000 .789500 .000000 6 .683727 -.394750 .000000 6 -.683727 -.394750 .000000 1 .000000 1.872700 .000000 1 1.621806 -.936350 .000000 1 -1.621806 -.936350 .000000 ========================================================== 44. CH3., D3h symmetry ---------------------------------------------------------- Energy=-39.6730312\S2=0.762 Zero-point correction= .030542 Thermal correction to Energy= .033689 Thermal correction to Enthalpy= .034633 Thermal correction to Gibbs Free Energy= .012388 X Y Z 6 .000000 .000000 .000000 1 .000000 1.078400 .000000 1 .933922 -.539200 .000000 1 -.933922 -.539200 .000000 ========================================================== 45. C4H5+ Methylcyclopropenylium, Cs symmetry ---------------------------------------------------------- Energy=-154.5613322 Zero-point correction= .074816 Thermal correction to Energy= .079529 Thermal correction to Enthalpy= .080474 Thermal correction to Gibbs Free Energy= 047341 X Y Z 6 -.010999 -.123071 .000000 6 -.001303 1.073509 .681081 6 -.001303 1.073509 -.681081 6 -.001303 -1.588378 .000000 1 -.000175 1.626897 1.612274 1 -.000175 1.626897 -1.612274 1 -.478646 -1.977205 .900252 1 -.478646 -1.977205 -.900252 1 1.047087 -1.912799 .000000 ========================================================== 46. C3H3+, Propargyl+, Cs symmetry ---------------------------------------------------------- Energy=-115.3113027 Zero-point correction= .043682 Thermal correction to Energy= .047660 Thermal correction to Enthalpy= .048604 Thermal correction to Gibbs Free Energy= .019768 X Y Z 6 .000000 .107908 .000000 6 .005708 -1.248643 .000000 6 -.006297 1.340000 .000000 1 -.011713 2.418081 .000000 1 .007621 -1.806836 .937012 1 .007621 -1.806836 -.937012 ========================================================== 47. TS20: MCPE+. <-> C1+., Cs symmetry ---------------------------------------------------------- Energy=-155.0430054\S2=0.766\V(imag)=-211 Zero-point correction= .080364 Thermal correction to Energy= .085991 Thermal correction to Enthalpy= .086935 Thermal correction to Gibbs Free Energy= .051529 X Y Z 6 -.652960 .275459 .000000 6 .201380 1.127657 .677116 6 .201380 1.127657 -.677116 6 .201380 -1.951164 .000000 1 -1.606779 -.232618 .000000 1 .569374 1.525091 1.613902 1 .569374 1.525091 -1.613902 1 -.252400 -2.272300 -.929549 1 -.252400 -2.272300 .929549 1 1.265751 -1.750614 .000000 ========================================================== 48. TS21: MCPE+. <-> MCPR + H., Cs symmetry ---------------------------------------------------------- Energy=-155.0366581\S2=0.782\V(imag)=-1207 Zero-point correction= .077865 Thermal correction to Energy= .082580 Thermal correction to Enthalpy= .083524 Thermal correction to Gibbs Free Energy= .050813 X Y Z 6 .140020 .146251 .000000 6 .140020 -1.081398 .674718 6 .140020 -1.081398 -.674718 6 -.431359 1.525010 .000000 1 1.653684 .668744 .000000 1 .110808 -1.628092 1.608979 1 .110808 -1.628092 -1.608979 1 -.143310 2.072152 .897530 1 -.143310 2.072152 -.897530 1 -1.520877 1.392343 .000000 ========================================================== 49. MEA: Methyleneallene cation, Cs symmetry ---------------------------------------------------------- Energy=-154.5086212 Zero-point correction= 0.073116 Thermal correction to Energy= 0.077877 Thermal correction to Enthalpy= 0.078822 Thermal correction to Gibbs Free Energy= 0.046641 X Y Z 6 1.839169 -0.179379 0.000196 6 0.601222 0.175684 0.000078 6 -0.718697 0.559557 -0.000048 6 -1.665823 -0.434167 -0.000263 1 2.376766 -0.332135 -0.937986 1 2.376493 -0.332422 0.938487 1 -0.981848 1.614537 0.000019 1 -2.726763 -0.197032 -0.000187 1 -1.379877 -1.483113 -0.000111 ========================================================== 50. CBY: Cyclobutenium cation, Cs symmetry ---------------------------------------------------------- Energy=-154.5283735 Zero-point correction= 0.076698 Thermal correction to Energy= 0.080274 Thermal correction to Enthalpy= 0.081218 Thermal correction to Gibbs Free Energy= 0.051433 X Y Z 6 1.109516 0.000000 0.167600 6 -0.080668 0.869334 -0.143245 6 -0.080668 -0.869334 -0.143245 6 -1.096024 0.000000 0.240283 1 -0.140946 -1.700818 -0.845686 1 -2.178086 0.000000 0.270343 1 1.951073 0.000000 -0.523813 1 1.395966 0.000000 1.216488 1 -0.140945 1.700819 -0.845685 ---------------------------------------------------------- B3LYP/6-31G*: (Geometry in Angstroms) (Calculated by Gaussian 94) *********************************************************** ========================================================== 1. AC, Acetylene, Dh symmetry ---------------------------------------------------------- Energy==-77.3256454 Zero-point correction= .026633 Thermal correction to Energy= .029565 Thermal correction to Enthalpy= .030510 Thermal correction to Gibbs Free Energy= .007606 X Y Z 6 .000000 .000000 .602489 6 .000000 .000000 -.602489 1 .000000 .000000 1.669082 1 .000000 .000000 -1.669082 ========================================================== 2.AC+., Acetylene+., Dh symmetry ---------------------------------------------------------- Energy=-76.9219777\S2=0.752 Zero-point correction= .026054 Thermal correction to Energy= .028862 Thermal correction to Enthalpy= .029806 Thermal correction to Gibbs Free Energy= .006374 X Y Z 6 .000000 .000000 .625954 6 .000000 .000000 -.625954 1 .000000 .000000 1.709040 1 .000000 .000000 -1.709040 ========================================================== 3. ET, Ethylene, D2h symmetry ---------------------------------------------------------- Energy=-78.5874573 Zero-point correction= .051219 (Hartree/Particle) Thermal correction to Energy= .054261 Thermal correction to Enthalpy= .055206 Thermal correction to Gibbs Free Energy= .030344 X Y Z 6 .000000 .000000 .665473 6 .000000 .000000 -.665473 6 .000000 .923580 1.239575 1 .000000 .923580 -1.239575 1 .000000 -.923580 1.239575 1 .000000 -.923580 -1.239575 ========================================================== 4. ET+., Ethylene+., D2 symmetry ---------------------------------------------------------- Energy=-78.2155556\S2=0.753 Zero-point correction= .049146 Thermal correction to Energy= .052361 Thermal correction to Enthalpy= .053305 Thermal correction to Gibbs Free Energy= .027466 X Y Z 6 .700394 .000000 .000000 6 -.700394 .000000 .000000 1 1.264603 .911364 .209916 1 1.264603 -.911364 -.209916 1 -1.264603 .911364 -.209916 1 -1.264603 -.911364 .209916 ========================================================== 5. PLC+., Planar complex+., PPC+. <-> PPC+., the second mode ?, C2v symmetry ---------------------------------------------------------- Energy=-155.5815584\S2=0.752\V(imag)= -119 Zero-point correction= .078744 Thermal correction to Energy= .084137 Thermal correction to Enthalpy= .085081 Thermal correction to Gibbs Free Energy= .050208 X Y Z 6 .000000 -.689728 -1.296812 6 .000000 .689728 -1.296812 6 .000000 -.611203 1.479137 6 .000000 .611203 1.479137 1 -.931199 -1.250273 -1.327276 1 .931199 -1.250273 -1.327276 1 -.931199 1.250273 -1.327276 1 .931199 1.250273 -1.327276 1 .000000 -1.681048 1.560606 1 .000000 1.681048 1.560606 ========================================================== 6. PPC+., Perpendicular complex+., TC+. <-> TC+., CC+. <-> CC+., C2v symmetry ---------------------------------------------------------- Energy=-155.5845561\S2=0.752\V(imag)1=-96,V(imag)2= -95 Zero-point correction= .078992 Thermal correction to Energy= .084218 Thermal correction to Enthalpy= .085162 Thermal correction to Gibbs Free Energy= .051224 X Y Z 6 .690904 .000000 -1.235991 6 -.690904 .000000 -1.235991 6 .000000 .611134 1.411117 6 .000000 -.611134 1.411117 1 1.257604 -.927233 -1.264286 1 1.257604 .927233 -1.264286 1 -1.257604 -.927233 -1.264286 1 -1.257604 .927233 -1.264286 1 .000000 1.681989 1.477813 1 .000000 -1.681989 1.477813 ========================================================== 7. TC+., Three-membered ring complex+., CC+. <-> CC+, Cs symmetry ---------------------------------------------------------- Energy=-155.5850920\S2=0.754\V(imag)= -101 Zero-point correction= .079324 Thermal correction to Energy= .085184 Thermal correction to Enthalpy= .086128 Thermal correction to Gibbs Free Energy= .050317 X Y Z 6 -.367429 1.122087 .000000 6 -.367429 -1.364794 .610989 6 -.367429 -1.364794 -.610989 6 1.014269 1.257920 .000000 1 -.938799 1.174578 .922898 1 -.938799 1.174578 -.922898 1 -.372818 -1.439105 1.681388 1 -.372818 -1.439105 -1.681388 1 1.575667 1.313268 .929076 1 1.575667 1.313268 -.929076 ========================================================== LC+., Linear complex+., B3LYP NOT FOUND ========================================================== TS1: PPC+. <-> TC+., B3LYP NOT FOUND ========================================================== TS2: PPC+. <-> CC+., B3LYP NOT FOUND ========================================================== TS3: LC+. <-> CC+., B3LYP NOT FOUND ========================================================== TS4: TC+. <-> LC+., B3LYP NOT FOUND ========================================================== 8. BU1+., but-3-en-3-ylium-1-yl, C1 symmetry ---------------------------------------------------------- Energy=-155.6033883\S2=0.758 Zero-point correction= .078195 Thermal correction to Energy= .083959 Thermal correction to Enthalpy= .084903 Thermal correction to Gibbs Free Energy= .050107 X Y Z 6 .689401 .117466 -.060137 6 -.670451 .513311 -.027706 6 -1.788832 -.450941 -.001592 6 1.927841 -.202761 .010425 1 -.639934 1.015146 .985590 1 -.846303 1.386724 -.680275 1 -1.627534 -1.511880 .150479 1 -2.798028 -.058875 -.044525 1 2.471616 -.524392 -.885184 1 2.492436 -.169173 .947979 ========================================================== 9. MCPE+., Methylcyclopropene+., C1 symmetry ---------------------------------------------------------- Energy=-155.6067917\S2=0.754 Zero-point correction= .080459 Thermal correction to Energy= .085696 Thermal correction to Enthalpy= .086640 Thermal correction to Gibbs Free Energy= .052962 X Y Z 6 .147346 -.265537 .387339 6 -.931549 .741831 .097314 6 -1.223640 -.476921 -.266841 6 1.528985 .029312 -.187177 1 .185188 -.915717 1.274928 1 -1.028196 1.816931 -.009424 1 -1.899426 -1.291777 -.499568 1 2.179630 .441516 .590012 1 1.485079 .713579 -1.036297 1 1.950876 -.936644 -.503461 ========================================================== 10. BTY+., 1-Butyne+., (A' state), Cs symmetry ---------------------------------------------------------- Energy=-155.6119190\S2=0.753 Zero-point correction= .082570 Thermal correction to Energy= .087853 Thermal correction to Enthalpy= .088797 Thermal correction to Gibbs Free Energy= .054723 X Y Z 6 .000000 .812522 .000000 6 -.841311 -.319727 .000000 6 .132833 -1.622991 .000000 6 .795953 1.772973 .000000 1 1.466533 2.615354 .000000 1 -1.454566 -.370417 .907679 1 -1.454566 -.370417 -.907679 1 -.573782 -2.458698 .000000 1 .745769 -1.636244 .900877 1 .745769 -1.636244 -.900877 ========================================================== 11. CC+., Cyclopropylcarbene+., Cs symmetry ---------------------------------------------------------- Energy=-155.6066344\S2=0.760 Zero-point correction= .083607 Thermal correction to Energy= .088457 Thermal correction to Enthalpy= .089401 Thermal correction to Gibbs Free Energy= .056042 X Y Z 6 -.249771 .617667 .000000 6 -.249771 -.888517 .711314 6 -.249771 -.888517 -.711314 6 .908319 1.280981 .000000 1 -1.214396 1.128636 .000000 1 -1.181089 -.979134 1.265471 1 -1.181089 -.979134 -1.265471 1 1.294327 2.296492 .000000 1 .664102 -1.098268 1.258063 1 .664102 -1.098268 -1.258063 ========================================================== 12. PRC+., Propenylcarbene+., Cs symmetry ---------------------------------------------------------- Energy= -155.6224181\S2=0.767 Zero-point correction= .082642 Thermal correction to Energy= .087716 Thermal correction to Enthalpy= .088660 Thermal correction to Gibbs Free Energy= .055002 X Y Z 6 -1.439620 .582588 .000000 6 .000000 .818982 .000000 6 1.018830 -.154583 .000000 6 .728490 -1.473709 .000000 1 -1.734099 -.467399 .000000 1 -1.879964 1.109634 .865264 1 -1.879964 1.109634 -.865264 1 .324893 1.861112 .000000 1 2.064213 .169617 .000000 1 1.258720 -2.422273 .000000 ========================================================== 13. BU2+., but-3-en-3-ylium-1-yl, Cs symmetry ---------------------------------------------------------- Energy=-155.6203717\S2=0.756 Zero-point correction= .081246 Thermal correction to Energy= .086561 Thermal correction to Enthalpy= .087505 Thermal correction to Gibbs Free Energy= .053564 X Y Z 6 .967739 1.377906 .000000 6 .000000 .524771 .000000 6 -1.089622 -.407936 .000000 6 .064931 -1.370234 .000000 1 2.024999 1.109086 .000000 1 .726637 2.446955 .000000 1 -1.680191 -.418422 .921676 1 -1.680191 -.418422 -.921676 1 .475229 -1.733119 .937745 1 .475229 -1.733119 -.937745 ========================================================== 14. MCPA+., Methylenecyclopropane+., C2 symmetry ---------------------------------------------------------- Energy=-155.6291278\S2=0.759 Zero-point correction= .082438 Thermal correction to Energy= .087068 Thermal correction to Enthalpy= .088013 Thermal correction to Gibbs Free Energy= .055432 X Y Z 6 -.318321 -.000013 -.000100 6 -1.669921 -.000022 -.000012 6 .969170 .747332 .060273 6 .969208 -.747312 -.060225 1 -2.236205 -.797594 .486564 1 -2.236304 .797614 -.486369 1 1.205592 1.218355 1.013707 1 1.180188 1.359185 -.821862 1 1.180039 -1.359168 .821953 1 1.205878 -1.218305 -1.013612 ========================================================== 15. CB+., Cyclobutene+., C2v symmetry ---------------------------------------------------------- Energy=-155.6417279\S2=0.753 Zero-point correction= .083616 Thermal correction to Energy= .087959 Thermal correction to Enthalpy= .088903 Thermal correction to Gibbs Free Energy= .057421 X Y Z 6 .000000 .786450 -.689624 6 .000000 -.786450 -.689624 6 .000000 .713553 .796089 6 .000000 -.713553 .796089 1 .000000 1.453711 1.594347 1 .000000 -1.453711 1.594347 1 .882191 1.287886 -1.116569 1 -.882191 1.287886 -1.116569 1 -.882191 -1.287886 -1.116569 1 .882191 -1.287886 -1.116569 ========================================================== 16. 12BD+., Buta-1,2-diene+., C1 symmetry ---------------------------------------------------------- Energy=-155.6527114\S2=0.757 Zero-point correction= .081883 Thermal correction to Energy= .087129 Thermal correction to Enthalpy= .088073 Thermal correction to Gibbs Free Energy= .054048 X Y Z 6 -.703868 .158981 -.021821 6 .577147 .541467 -.073586 6 1.755273 -.362006 .052334 6 -1.960530 -.207837 .020861 1 -2.667165 .264716 .709321 1 -2.345746 -.997487 -.630646 1 .764667 1.611704 -.214962 1 1.487547 -1.412965 .159446 1 2.413607 -.221322 -.816346 1 2.338961 -.028271 .926461 ========================================================== 17. cis-BD+., cis-Buta-1,3-diene, C2v symmetry ---------------------------------------------------------- Energy=-155.6751499\S2=0.771 Zero-point correction= .084909 Thermal correction to Energy= .089766 Thermal correction to Enthalpy= .090710 Thermal correction to Gibbs Free Energy= .058165 X Y Z 6 .000000 .709700 .598889 6 .000000 -.709700 .598889 6 .000000 1.515885 -.531474 6 .000000 -1.515885 -.531474 1 .000000 1.199761 1.570048 1 .000000 -1.199761 1.570048 1 .000000 1.118828 -1.542716 1 .000000 2.597906 -.431823 1 .000000 -1.118828 -1.542716 1 .000000 -2.597906 -.431823 ========================================================== 18. trans-BD+., trans-Buta-1,3-diene+., C2h symmetry ---------------------------------------------------------- Energy=-155.6809888\S2=0.771 Zero-point correction= .084921 Thermal correction to Energy= .089730 Thermal correction to Enthalpy= .090674 Thermal correction to Gibbs Free Energy= .058396 X Y Z 6 .000000 .705300 .000000 6 .000000 -.705300 .000000 6 1.182319 1.435253 .000000 6 -1.182319 -1.435253 .000000 1 -.951394 1.233943 .000000 1 .951394 -1.233943 .000000 1 2.151419 .941133 .000000 1 1.173913 2.521721 .000000 1 -2.151419 -.941133 .000000 1 -1.173913 -2.521721 .000000 ========================================================== 19.TS5: CC+. <-> CB+., C1 symmetry ---------------------------------------------------------- Energy=-155.6049212\S2=0.758\V(imag)=-166 Zero-point correction= .083882 Thermal correction to Energy= .087769 Thermal correction to Enthalpy= .088713 Thermal correction to Gibbs Free Energy= .057532 X Y Z 6 -.538864 .888303 .146326 6 -1.042279 -.432693 -.272830 6 .357852 -.591364 .304029 6 1.391190 .022735 -.303701 1 -.247308 1.605021 -.618989 1 -.696726 1.280572 1.147169 1 -1.145483 -.595996 -1.342120 1 -1.803080 -.901747 .345655 1 .459505 -.990849 1.317828 1 2.425694 .281112 -.092486 ========================================================== 20. TS6: CB+. <-> cis-BD+., C1 symmetry ---------------------------------------------------------- Energy=-155.6116345\S2=0.767\V(imag)=-499 Zero-point correction= .082337 Thermal correction to Energy= .086526 Thermal correction to Enthalpy= .087470 Thermal correction to Gibbs Free Energy= .055665 X Y Z 6 -1.123910 -.583893 -.066711 6 -.653046 .743167 .025947 6 .723924 .736812 -.121541 6 1.052547 -.671188 .118970 1 -1.985226 -.942099 .497614 1 -.827669 -1.224047 -.898618 1 -1.252071 1.581234 .381715 1 1.422576 1.567053 -.197608 1 1.432624 -1.330219 -.667295 1 1.212679 -1.001314 1.144199 ========================================================== 21. TS7: CB+. <-> trans-BD+., C1 symmetry ---------------------------------------------------------- Energy=-155.6063698\S2=0.754\V(imag)=-334 Zero-point correction= .081413 Thermal correction to Energy= .086284 Thermal correction to Enthalpy= .087228 Thermal correction to Gibbs Free Energy= .053817 X Y Z 6 -1.301705 .179460 -.218875 6 -.346221 -.715445 .226471 6 1.004742 -.515911 -.267755 6 .757677 .816793 .214951 1 -2.221781 .332493 .342649 1 -1.229727 .659496 -1.190023 1 -.513990 -1.268529 1.155687 1 1.747783 -1.048652 -.843565 1 .680889 1.669964 -.466322 1 .849874 1.065847 1.272825 ========================================================== TS8: cis-BD+. <-> trans-BD+., B3LYP NOT FOUND ========================================================== TS9: LC+. <-> trans-BD+., B3LYP NOT FOUND ========================================================== TS10: BU1+. <-> LC+.), B3LYP NOT FOUND ========================================================== 22. TS11: BU1+. <-> cis-BD+., C1 symmetry ---------------------------------------------------------- Energy=-155.6001083\S2=0.757\V(imag)=-587 Zero-point correction= 0.078110 Thermal correction to Energy= 0.082992 Thermal correction to Enthalpy= 0.083936 Thermal correction to Gibbs Free Energy= 0.050863 X Y Z 6 0.657842 0.127107 -0.070565 6 -0.678732 0.501067 -0.052874 6 -1.798457 -0.415306 -0.000927 6 1.908691 -0.201121 -0.009844 1 -0.109206 0.570063 1.060519 1 -0.884049 1.548269 -0.296575 1 -1.648103 -1.478591 0.148195 1 -2.801934 -0.016644 -0.087938 1 2.418975 -0.490123 -0.931418 1 2.488252 -0.203455 0.912480 ========================================================== 23. (quasi) TS12: BU1+. <-> BU2+., C1 symmetry ---------------------------------------------------------- Energy=-155.5969666\S2=0.754\V(imag)= -630 Zero-point correction= 0.077322 Thermal correction to Energy= 0.082780 Thermal correction to Enthalpy= 0.083724 Thermal correction to Gibbs Free Energy= 0.049359 X Y Z 6 0.660885 0.175900 -0.041176 6 -0.690058 0.613778 -0.016215 6 -1.687454 -0.522292 0.041265 6 1.865383 -0.244146 -0.018155 1 -0.712011 1.209850 0.939194 1 -0.888973 1.343430 -0.812744 1 -1.496754 -1.398979 0.646742 1 -2.593791 -0.425020 -0.543100 1 2.200576 -1.017772 -0.719098 1 2.598420 0.149050 0.694690 ========================================================== 24. TS13: BU2+. <-> MCPA+., C1 symmetry ---------------------------------------------------------- Energy=-155.6203276\S2=0.757\V(imag)=-194 Zero-point correction= 0.081050 Thermal correction to Energy= 0.085659 Thermal correction to Enthalpy= 0.086603 Thermal correction to Gibbs Free Energy= 0.054038 X Y Z 6 -0.437351 -0.260494 0.005824 6 0.921053 -0.726084 -0.024362 6 1.117462 0.760160 0.018219 6 -1.673733 0.116108 -0.003034 1 1.242680 -1.233766 0.892163 1 1.220856 -1.219696 -0.952586 1 1.239471 1.263525 0.972524 1 1.189363 1.338028 -0.899104 1 -1.999448 1.147546 -0.146202 1 -2.457506 -0.633776 0.153320 ========================================================== 25. TS14: BU1+. <-> 12BD+., C1 symmetry ---------------------------------------------------------- Energy=-155.5968006\S2=0.765\V(imag)=-860 Zero-point correction= .078258 Thermal correction to Energy= .083246 Thermal correction to Enthalpy= .084190 Thermal correction to Gibbs Free Energy= .050879 X Y Z 6 .694303 .126166 -.061233 6 -.649265 .507606 -.041992 6 -1.777282 -.418334 -.053203 6 1.943338 -.181787 .010169 1 -.992935 .380289 1.081249 1 -.867910 1.542777 -.320343 1 -1.627819 -1.479925 .119117 1 -2.780522 -.005806 -.075172 1 2.499014 -.502575 -.876207 1 2.503613 -.136666 .948910 ========================================================== 26. TS15: 12BD+. <-> trans-BD+., C1 symmetry ---------------------------------------------------------- Energy=-155.5829569\S2=0.780\V(imag)=-736 Zero-point correction= 0.079225 Thermal correction to Energy= 0.083717 Thermal correction to Enthalpy= 0.084661 Thermal correction to Gibbs Free Energy= 0.052340 X Y Z 6 -1.420149 -0.445097 0.069705 6 -0.693296 0.814016 -0.064160 6 0.377811 -0.018285 -0.128723 6 1.741408 -0.130308 0.058936 1 -1.771509 -0.802616 1.043230 1 -1.817695 -0.947988 -0.815566 1 -0.899382 1.848665 0.162271 1 -0.116627 -1.126769 -0.217506 1 2.313533 0.789426 0.150211 1 2.257034 -1.082676 0.062809 ========================================================== 27. TS16: CC+. <-> BTY+., C1 symmetry ---------------------------------------------------------- Energy=-155.5554946\S2=0.762\V(imag)=-747 Zero-point correction= .080451 Thermal correction to Energy= .084843 Thermal correction to Enthalpy= .085787 Thermal correction to Gibbs Free Energy= .053627 X Y Z 6 .734433 .830336 .013945 6 -.466950 -.017534 -.204632 6 1.136241 -.611475 .115589 6 -1.735378 -.182060 .066136 1 -.059991 -1.070390 -.618295 1 .727058 1.397543 .941663 1 1.117082 1.372848 -.850302 1 1.720266 -1.048395 -.696976 1 1.148991 -1.124949 1.074376 1 -2.663485 .357747 .203307 ========================================================== 28. TS17: CC+. <-> MCPA+., C1 symmetry ---------------------------------------------------------- Energy=-155.5649854\S2=0.755\V(imag)=-394 Zero-point correction= .079514 Thermal correction to Energy= .083842 Thermal correction to Enthalpy= .084786 Thermal correction to Gibbs Free Energy= .052805 X Y Z 6 -1.680886 -.121685 -.153725 6 -.381698 -.046245 .167770 6 .906524 .779095 -.053130 6 .950428 -.721556 -.071026 1 -.883412 -.072403 1.228223 1 -2.527461 .568369 -.169686 1 .928276 1.337226 -.985296 1 1.286966 1.297237 .823433 1 1.034371 -1.244387 -1.020784 1 1.395047 -1.223697 .784772 ========================================================== 29. TS18: cis-BD+. <-> PRC+., C1 symmetry ---------------------------------------------------------- Energy=-155.5919825\S2=0.760\V(imag)=-1396 Zero-point correction= .078680 Thermal correction to Energy= .082805 Thermal correction to Enthalpy= .083750 Thermal correction to Gibbs Free Energy= .052072 X Y Z 6 -1.181072 -.694818 -.111259 6 -.831521 .608559 .088219 6 .556980 .761721 -.065915 6 1.254348 -.509543 .044826 1 -2.061901 -1.326773 -.022586 1 .222212 -1.231193 -.182764 1 -1.545195 1.408709 .277151 1 1.055253 1.705208 -.281799 1 2.119935 -.689161 -.595724 1 1.417281 -.862300 1.070490 ========================================================== 30. TS19: MCPE+. <-> PRC+., C1 symmetry ---------------------------------------------------------- Energy=-155.6051762\S2=0.758\V(imag)=-170 Zero-point correction= .080309 Thermal correction to Energy= .085109 Thermal correction to Enthalpy= .086053 Thermal correction to Gibbs Free Energy= .053135 X Y Z 6 .220643 -.451710 .340498 6 -1.076199 .748539 .096688 6 -1.105870 -.478989 -.292441 6 1.483977 .150271 -.171298 1 .302132 -1.091720 1.223606 1 -1.118407 1.801443 .327211 1 -1.816547 -1.279157 -.493357 1 2.056047 .636105 .627321 1 1.337431 .826954 -1.015189 1 2.104033 -.702288 -.510273 ========================================================== C1+., complex for decay to Cyclopropenylium and CH3. (nonlinear) B3LYP NOT FOUND ========================================================== 31. C2+., complex for decay to Cyclopropenylium and CH3. (linear) Cs symmetry ---------------------------------------------------------- Energy=-155.5822567\S2=0.753 Zero-point correction= .077278 Thermal correction to Energy= .084525 Thermal correction to Enthalpy= .085470 Thermal correction to Gibbs Free Energy= .044831 X Y Z 6 .002817 .444918 .000000 6 -.000733 1.632205 .681340 6 -.000733 1.632205 -.681340 6 -.000733 -2.840680 .000000 1 .005345 -.659979 .000000 1 -.002283 2.174933 1.619805 1 -.002283 2.174933 -1.619805 1 -.540626 -2.963975 -.933841 1 -.540626 -2.963975 .933841 1 1.076770 -2.973836 .000000 ========================================================== 32. C3H3+, Cyclopropenylium, D3h symmetry ---------------------------------------------------------- Energy=-115.7338451 Zero-point correction= .045325 Thermal correction to Energy= .048466 Thermal correction to Enthalpy= .049410 Thermal correction to Gibbs Free Energy= .023378 X Y Z 6 .000000 .788700 .000000 6 .683034 -.394350 .000000 6 -.683034 -.394350 .000000 1 .000000 1.873300 .000000 1 1.622325 -.936650 .000000 1 -1.622325 -.936650 .000000 ========================================================== 33. CH3., D3h symmetry ---------------------------------------------------------- Energy=-39.8382916\S2=0.754 Zero-point correction= .029827 Thermal correction to Energy= .032934 Thermal correction to Enthalpy= .033878 Thermal correction to Gibbs Free Energy= .011692 X Y Z 6 .000000 .000000 .000000 1 .000000 1.082800 .000000 1 .937732 -.541400 .000000 1 -.937732 -.541400 .000000 ========================================================== 34. C4H5+ Methylcyclopropenylium, Cs symmetry ---------------------------------------------------------- Energy=-155.0782595 Zero-point correction= .073520 Thermal correction to Energy= .078244 Thermal correction to Enthalpy= .079188 Thermal correction to Gibbs Free Energy= .046192 X Y Z 6 -.010031 -.123320 .000000 6 -.002101 1.075536 .678720 6 -.002101 1.075536 -.678720 6 -.002101 -1.589566 .000000 1 -.002128 1.629593 1.610566 1 -.002128 1.629593 -1.610566 1 -.473684 -1.986369 .902741 1 -.473684 -1.986369 -.902741 1 1.049622 -1.915561 .000000 ========================================================== 35. C3H3+, Propargyl+, Cs symmetry ---------------------------------------------------------- Energy=-115.6912821 Zero-point correction= .043021 Thermal correction to Energy= .046936 Thermal correction to Enthalpy= .047880 Thermal correction to Gibbs Free Energy= .019188 X Y Z 6 .000000 .104650 .000000 6 .003510 -1.243365 .000000 6 -.003985 1.337194 .000000 1 -.007467 2.415188 .000000 1 .005160 -1.803030 .938092 1 .005160 -1.803030 -.938092 ========================================================== 36. TS20: MCPE+. <-> C1+., C1 symmetry ---------------------------------------------------------- Energy=-155.5812751\S2=0.753\V(imag)=-94 Zero-point correction= 0.076970 Thermal correction to Energy= 0.083517 Thermal correction to Enthalpy= 0.084461 Thermal correction to Gibbs Free Energy= 0.045417 X Y Z 6 0.453572 -0.001567 0.430402 6 1.509069 -0.679826 -0.121852 6 1.506673 0.681450 -0.120559 6 -2.658029 0.000080 -0.130772 1 -0.539807 -0.003615 0.875648 1 1.992577 -1.616360 -0.374762 1 1.986893 1.620149 -0.371702 1 -3.031813 -0.104878 0.883245 1 -2.614361 -0.878982 -0.765254 1 -2.661201 0.982869 -0.590489 ========================================================== 37. TS21: MCPE+. <-> C4H5+ + H., Cs symmetry ---------------------------------------------------------- Eenergy=-155.5704416\S2=0.754\V(imag)=-788 Zero-point correction= .075749 Thermal correction to Energy= .080722 Thermal correction to Enthalpy= .081667 Thermal correction to Gibbs Free Energy= .048471 X Y Z 6 .089522 .129406 .000000 6 .089522 -1.092367 .675038 6 .089522 -1.092367 -.675038 6 -.348625 1.549636 .000000 1 1.829395 .647014 .000000 1 .069718 -1.643763 1.607785 1 .069718 -1.643763 -1.607785 1 -.019018 2.073792 .899428 1 -.019018 2.073792 -.899428 1 -1.450440 1.527086 .000000 ========================================================== 38. CBY (Cyclobutenylium cation) Cs symmetry ---------------------------------------------------------- Energy=-155.0608775 Zero-point correction= 0.075451 Thermal correction to Energy= 0.079112 Thermal correction to Enthalpy= 0.080056 Thermal correction to Gibbs Free Energy= 0.050126 X Y Z 6 1.844564 -0.176306 0.000058 6 0.608263 0.163274 -0.000262 6 -0.710802 0.547563 -0.000025 6 -1.683831 -0.421488 0.000028 1 2.391943 -0.326338 -0.934990 1 2.390579 -0.326312 0.935967 1 -0.961413 1.607173 0.000244 1 -2.738447 -0.153292 0.000270 1 -1.431825 -1.479485 -0.000282 ========================================================== 39. MEA (Methyleneallene cation) Cs symmetry ---------------------------------------------------------- Energy= -155.057786540 Zero-point correction= 0.072135 Thermal correction to Energy= 0.076906 Thermal correction to Enthalpy= 0.077850 Thermal correction to Gibbs Free Energy= 0.045677 X Y Z 6 1.844564 -0.176306 0.000058 6 0.608263 0.163274 -0.000262 6 -0.710802 0.547563 -0.000025 6 -1.683831 -0.421488 0.000028 1 2.391943 -0.326338 -0.934990 1 2.390579 -0.326312 0.935967 1 -0.961413 1.607173 0.000244 1 -2.738447 -0.153292 0.000270 1 -1.431825 -1.479485 -0.000282 ----------------------------------------------------------