Radical Cation of a Trimethylenemethane with a Nondegenerate Ground State by Thomas Bally,* Alexander Maltsev, Fabian Gerson,* Daniel Frank and A. de Meijere ========================================================== SUPPORTING INFORMATION ========================================================== Energies, enthalpies, free energies, and cartesian coor- dinates of all stationary points optimized in the study. An Excel spreadsheet containing the energies of all the species is available on request from Thomas.Bally@unifr.ch All calculations were done with the B3LYP DFT method using the 6-31G* basis set. ========================================================== C4H6 (parent) system ========================================================== MCP neutral (C2v), 1-A1 Electronic energy= -155.962639 Zero-point correction= 0.085542 Sum of electronic and zero-point Energies= -155.877096 Sum of electronic and thermal Energies= -155.872836 Sum of electronic and thermal Enthalpies= -155.871892 Sum of electronic and thermal Free Energies= -155.902496 Frequencies -- 293.1190 352.6769 621.4814 IR Inten -- 2.4397 0.1888 0.0000 Charge=0 Multiplicity=1 6 0.000000 0.000000 1.640393 6 0.000000 0.000000 0.318158 6 0.000000 0.769808 -0.934091 6 0.000000 -0.769808 -0.934091 1 0.000000 0.927096 2.209475 1 0.000000 -0.927096 2.209475 1 0.912297 1.280328 -1.240289 1 -0.912297 1.280328 -1.240289 1 0.912297 -1.280328 -1.240289 1 -0.912297 -1.280328 -1.240289 ---------------------------------------------------------- MCP radical cation (C2v), 2-A1 Electronic energy= -155.607948 Zero-point correction= 0.080619 Sum of electronic and zero-point Energies= -155.527329 Sum of electronic and thermal Energies= -155.522559 Sum of electronic and thermal Enthalpies= -155.521614 Sum of electronic and thermal Free Energies= -155.553795 Frequencies -- -1233.1144 300.7385 341.2340 IR Inten -- 0.3459 1.5508 0.0000 Charge=1 Multiplicity=2 6 0.000000 0.000000 1.565851 6 0.000000 0.000000 0.235956 6 0.000000 0.992962 -0.831595 6 0.000000 -0.992962 -0.831595 1 0.000000 0.933515 2.118478 1 0.000000 -0.933515 2.118478 1 0.932215 1.355292 -1.267165 1 -0.932215 1.355292 -1.267165 1 0.932215 -1.355292 -1.267165 1 -0.932215 -1.355292 -1.267165 ---------------------------------------------------------- MCP radical cation cation (C2v), 2-B1 Electronic energy= -155.622461 Zero-point correction= 0.081266 Sum of electronic and zero-point Energies= -155.541196 Sum of electronic and thermal Energies= -155.537284 Sum of electronic and thermal Enthalpies= -155.536340 Sum of electronic and thermal Free Energies= -155.567074 Frequencies -- -595.6014 -169.4243 331.0451 IR Inten -- 0.0000 0.7583 3.8103 Charge=1 Multiplicity=2 6 0.000000 0.000000 1.684143 6 0.000000 0.000000 0.274126 6 0.000000 0.769809 -0.947638 6 0.000000 -0.769809 -0.947638 1 0.000000 0.937788 2.237021 1 0.000000 -0.937788 2.237021 1 0.913012 1.309814 -1.213001 1 -0.913012 1.309814 -1.213001 1 0.913012 -1.309814 -1.213001 1 -0.913012 -1.309814 -1.213001 ---------------------------------------------------------- MCP radical cation cation (C2v), 2-B2 Electronic energy= -155.611216 Zero-point correction= 0.080332 Sum of electronic and zero-point Energies= -155.530884 Sum of electronic and thermal Energies= -155.526617 Sum of electronic and thermal Enthalpies= -155.525673 Sum of electronic and thermal Free Energies= -155.557053 Frequencies -- -1179.5753 -520.5315 267.8676 IR Inten -- 0.0000 32.6724 9.6366 Charge=1 Multiplicity=2 6 0.000000 0.000000 1.691155 6 0.000000 0.000000 0.400089 6 0.000000 0.722277 -1.032538 6 0.000000 -0.722277 -1.032538 1 0.000000 0.930735 2.269589 1 0.000000 -0.930735 2.269589 1 0.934580 1.265939 -1.174048 1 -0.934580 1.265939 -1.174048 1 0.934580 -1.265939 -1.174048 1 -0.934580 -1.265939 -1.174048 ---------------------------------------------------------- MCP radical cation cation (C2), 2-B Electronic energy= -155.629131 Zero-point correction= 0.082454 Sum of electronic and zero-point Energies= -155.546676 Sum of electronic and thermal Energies= -155.542044 Sum of electronic and thermal Enthalpies= -155.541100 Sum of electronic and thermal Free Energies= -155.573029 Frequencies -- 231.4148 278.3818 543.5264 IR Inten -- 1.6081 4.7677 3.2473 Charge=1 Multiplicity=2 6 0.000000 0.000000 1.670003 6 0.000000 0.000000 0.318480 6 0.000000 0.749817 -0.969147 6 0.000000 -0.749817 -0.969147 1 0.549590 0.755885 2.235696 1 -0.549590 -0.755885 2.235696 1 0.929130 1.287485 -1.180235 1 -0.912278 1.296067 -1.206032 1 0.912278 -1.296067 -1.206032 1 -0.929130 -1.287485 -1.180235 ---------------------------------------------------------- MCP radical cation, TS to TMM radical cation (C1) Electronic energy= -155.625453 Zero-point correction= 0.082051 Sum of electronic and zero-point Energies= -155.543402 Sum of electronic and thermal Energies= -155.539136 Sum of electronic and thermal Enthalpies= -155.538192 Sum of electronic and thermal Free Energies= -155.570120 Frequencies -- -388.8514 326.1178 348.6628 IR Inten -- 112.7033 6.9583 4.8569 Charge=1 Multiplicity=2 6 0.259879 -0.043494 -0.157801 6 -0.923628 -0.796217 0.090465 6 -0.890518 0.819676 0.010678 6 1.636576 -0.006655 0.001733 1 2.243896 -0.863889 -0.286169 1 2.140937 0.895395 0.345339 1 -0.980638 -1.397079 0.997267 1 -1.546640 -1.136438 -0.737361 1 -1.497477 1.138335 -0.833933 1 -0.853930 1.523816 0.844400 ---------------------------------------------------------- TMM radical cation (C2v), 2-A2 Electronic energy= -155.637904 Zero-point correction= 0.082797 Sum of electronic and zero-point Energies= -155.555106 Sum of electronic and thermal Energies= -155.550106 Sum of electronic and thermal Enthalpies= -155.549162 Sum of electronic and thermal Free Energies= -155.581760 Frequencies -- 250.0194 341.0365 381.1071 IR Inten -- 0.0000 12.8262 71.8103 Charge=1 Multiplicity=2 6 0.000000 0.000000 1.365694 6 0.000000 0.000000 -0.027210 6 0.000000 1.269227 -0.680655 6 0.000000 -1.269227 -0.680655 1 0.000000 -1.348962 -1.763245 1 0.000000 -2.188114 -0.104189 1 0.000000 1.348962 -1.763245 1 0.000000 2.188114 -0.104189 1 0.000000 -0.927754 1.935909 1 0.000000 0.927754 1.935909 ---------------------------------------------------------- TMM radical cation (C2v), 2-B1 Electronic energy= -155.635098 Zero-point correction= 0.083279 Sum of electronic and zero-point Energies= -155.551820 Sum of electronic and thermal Energies= -155.546757 Sum of electronic and thermal Enthalpies= -155.545813 Sum of electronic and thermal Free Energies= -155.578820 Frequencies -- 115.6507 378.4396 450.3995 IR Inten -- 6.2051 0.0000 0.0226 Charge=1 Multiplicity=2 6 0.000000 0.000000 1.464393 6 0.000000 0.000000 0.033464 6 0.000000 1.177341 -0.736171 6 0.000000 -1.177341 -0.736171 1 0.000000 -1.144676 -1.822684 1 0.000000 -2.162424 -0.272605 1 0.000000 1.144676 -1.822684 1 0.000000 2.162424 -0.272605 1 0.000000 -0.931307 2.018744 1 0.000000 0.931307 2.018744 ========================================================== C8H14 system (tetramethyl derivative) ========================================================== MCP-Me4 neutral (C2v), 1-A1 Electronic energy= -313.223458 Zero-point correction= 0.198281 Sum of electronic and zero-point Energies= -313.025177 Sum of electronic and thermal Energies= -313.015020 Sum of electronic and thermal Enthalpies= -313.014075 Sum of electronic and thermal Free Energies= -313.058435 Frequencies -- 129.7083 131.7013 172.2456 IR Inten -- 0.0066 0.0000 0.0000 Charge=0 Multiplicity=1 6 0.000000 0.000000 2.358082 6 0.000000 0.000000 1.034086 6 0.000000 0.783063 -0.219119 6 0.000000 -0.783063 -0.219119 6 -1.263338 1.540523 -0.620485 6 1.263338 1.540523 -0.620485 6 -1.263338 -1.540523 -0.620485 6 1.263338 -1.540523 -0.620485 1 0.000000 0.925636 2.931079 1 0.000000 -0.925636 2.931079 1 -1.326559 1.647863 -1.711392 1 1.326559 1.647863 -1.711392 1 -1.326559 -1.647863 -1.711392 1 1.326559 -1.647863 -1.711392 1 -1.245485 2.549947 -0.190504 1 1.245485 2.549947 -0.190504 1 -1.245485 -2.549947 -0.190504 1 1.245485 -2.549947 -0.190504 1 -2.178040 1.055987 -0.271628 1 2.178040 1.055987 -0.271628 1 -2.178040 -1.055987 -0.271628 1 2.178040 -1.055987 -0.271628 Energies of ionic states at neutral geometry 2B1: -312.89277 2A1: -312.89115 2B2: -312.88790 ---------------------------------------------------------- MCP-Me4 radical cation (C2v), 2-A1 Electronic energy= -312.941968 Zero-point correction= 0.194132 Sum of electronic and zero-point Energies= -312.747836 Sum of electronic and thermal Energies= -312.737917 Sum of electronic and thermal Enthalpies= -312.736973 Sum of electronic and thermal Free Energies= -312.782581 Frequencies -- -50.8215 -29.1464 72.1080 IR Inten -- 0.1738 0.0000 0.0000 Charge=1 Multiplicity=2 6 0.000000 0.000000 2.206578 6 0.000000 0.000000 0.875427 6 0.000000 1.089497 -0.115349 6 0.000000 -1.089497 -0.115349 6 -1.279655 1.685605 -0.593124 6 1.279655 1.685605 -0.593124 6 -1.279655 -1.685605 -0.593124 6 1.279655 -1.685605 -0.593124 1 0.000000 0.928119 2.769809 1 0.000000 -0.928119 2.769809 1 -1.277688 1.858788 -1.676023 1 1.277688 1.858788 -1.676023 1 -1.277688 -1.858788 -1.676023 1 1.277688 -1.858788 -1.676023 1 -1.364711 2.682377 -0.126999 1 1.364711 2.682377 -0.126999 1 -1.364711 -2.682377 -0.126999 1 1.364711 -2.682377 -0.126999 1 -2.163677 1.118711 -0.300098 1 2.163677 1.118711 -0.300098 1 -2.163677 -1.118711 -0.300098 1 2.163677 -1.118711 -0.300098 ---------------------------------------------------------- MCP-Me4 radical cation cation (C2v), 2-B1 Electronic energy= -312.902034 Zero-point correction= 0.194174 Sum of electronic and zero-point Energies= -312.707860 Sum of electronic and thermal Energies= -312.697970 Sum of electronic and thermal Enthalpies= -312.697026 Sum of electronic and thermal Free Energies= -312.741871 Frequencies -- -925.1690 -332.8862 71.6377 IR Inten -- 0.0000 1.7779 0.0000 Charge=1 Multiplicity=2 6 0.000000 0.000000 2.379893 6 0.000000 0.000000 0.969688 6 0.000000 0.786228 -0.245540 6 0.000000 -0.786228 -0.245540 6 -1.275886 1.570615 -0.605237 6 1.275886 1.570615 -0.605237 6 -1.275886 -1.570615 -0.605237 6 1.275886 -1.570615 -0.605237 1 0.000000 0.934097 2.938877 1 0.000000 -0.934097 2.938877 1 -1.307959 1.693161 -1.693123 1 1.307959 1.693161 -1.693123 1 -1.307959 -1.693161 -1.693123 1 1.307959 -1.693161 -1.693123 1 -1.241697 2.563324 -0.146688 1 1.241697 2.563324 -0.146688 1 -1.241697 -2.563324 -0.146688 1 1.241697 -2.563324 -0.146688 1 -2.194788 1.076423 -0.285955 1 2.194788 1.076423 -0.285955 1 -2.194788 -1.076423 -0.285955 1 2.194788 -1.076423 -0.285955 ---------------------------------------------------------- MCP-Me4 radical cation (C2v), 2-B2 Electronic energy= -312.913337 Zero-point correction= 0.192806 Sum of electronic and zero-point Energies= -312.720530 Sum of electronic and thermal Energies= -312.710300 Sum of electronic and thermal Enthalpies= -312.709356 Sum of electronic and thermal Free Energies= -312.754742 Frequencies -- -552.5064 -495.8150 119.2701 IR Inten -- 137.8730 0.0000 0.0000 Charge=1 Multiplicity=2 6 0.000000 0.000000 2.375935 6 0.000000 0.000000 1.077463 6 0.000000 0.739283 -0.351400 6 0.000000 -0.739283 -0.351400 6 -1.276603 1.528166 -0.592728 6 1.276603 1.528166 -0.592728 6 -1.276603 -1.528166 -0.592728 6 1.276603 -1.528166 -0.592728 1 0.000000 0.928955 2.951076 1 0.000000 -0.928955 2.951076 1 -1.371779 1.677010 -1.678195 1 1.371779 1.677010 -1.678195 1 -1.371779 -1.677010 -1.678195 1 1.371779 -1.677010 -1.678195 1 -1.211117 2.512702 -0.123327 1 1.211117 2.512702 -0.123327 1 -1.211117 -2.512702 -0.123327 1 1.211117 -2.512702 -0.123327 1 -2.182488 1.032307 -0.243544 1 2.182488 1.032307 -0.243544 1 -2.182488 -1.032307 -0.243544 1 2.182488 -1.032307 -0.243544 ---------------------------------------------------------- MCP-Me4 radical cation (C2), 2-A Electronic energy= -312.941970 Zero-point correction= 0.194233 Sum of electronic and zero-point Energies= -312.747737 Sum of electronic and thermal Energies= -312.736974 Sum of electronic and thermal Enthalpies= -312.736030 Sum of electronic and thermal Free Energies= -312.784148 Frequencies -- -41.0503 35.0183 72.4046 IR Inten -- 0.1697 0.1224 0.1030 Charge=1 Multiplicity=2 6 0.000000 0.000000 2.207154 6 0.000000 0.000000 0.876004 6 0.000000 1.089397 -0.114963 6 0.000000 -1.089397 -0.114963 6 -1.279314 1.681618 -0.598730 6 1.280076 1.688093 -0.587901 6 -1.280076 -1.688093 -0.587901 6 1.279314 -1.681618 -0.598730 1 0.000606 0.928194 2.770258 1 -0.000606 -0.928194 2.770258 1 -1.295219 1.793990 -1.690085 1 1.261858 1.916954 -1.659746 1 -1.261858 -1.916954 -1.659746 1 1.295219 -1.793990 -1.690085 1 -1.338015 2.705275 -0.191494 1 1.392109 2.656298 -0.069359 1 -1.392109 -2.656298 -0.069359 1 1.338015 -2.705275 -0.191494 1 -2.166025 1.145714 -0.259387 1 2.159948 1.093517 -0.340100 1 -2.159948 -1.093517 -0.340100 1 2.166025 -1.145714 -0.259387 ---------------------------------------------------------- MCP-Me4 radical cation (C2), 2-B Electronic energy= -312.917547 Zero-point correction= 0.194206 Sum of electronic and zero-point Energies= -312.723341 Sum of electronic and thermal Energies= -312.713054 Sum of electronic and thermal Enthalpies= -312.712110 Sum of electronic and thermal Free Energies= -312.757293 Frequencies -- -167.3751 133.7384 135.7748 IR Inten -- 36.1582 2.9953 0.0235 Charge=1 Multiplicity=2 6 0.000000 0.000000 2.360309 6 0.000000 0.000000 1.037203 6 0.000000 0.750644 -0.314994 6 0.000000 -0.750644 -0.314994 6 -1.240444 1.556531 -0.667100 6 1.311377 1.515263 -0.519424 6 -1.311377 -1.515263 -0.519424 6 1.240444 -1.556531 -0.667100 1 0.451650 0.812717 2.932893 1 -0.451650 -0.812717 2.932893 1 -1.221824 1.755839 -1.745603 1 1.490763 1.585591 -1.601254 1 -1.490763 -1.585591 -1.601254 1 1.221824 -1.755839 -1.745603 1 -1.231365 2.517873 -0.146468 1 1.219080 2.527568 -0.118467 1 -1.219080 -2.527568 -0.118467 1 1.231365 -2.517873 -0.146468 1 -2.175673 1.045288 -0.436990 1 2.184288 1.039866 -0.067544 1 -2.184288 -1.039866 -0.067544 1 2.175673 -1.045288 -0.436990 ---------------------------------------------------------- MCP-Me4 radical cation (Cs), 2-A' Electronic energy= -312.942014 Zero-point correction= 0.194002 Sum of electronic and zero-point Energies= -312.748011 Sum of electronic and thermal Energies= -312.737172 Sum of electronic and thermal Enthalpies= -312.736228 Sum of electronic and thermal Free Energies= -312.785069 Frequencies -- -29.9568 52.3517 67.9795 IR Inten -- 0.1404 0.2610 0.0215 6 -2.126827 0.564250 0.000000 6 -0.828458 0.265460 0.000000 6 0.115111 -0.015271 1.094322 6 0.115111 -0.015271 -1.094322 6 1.022601 1.034437 1.637286 6 0.115111 -1.355233 1.746447 6 1.022601 1.034437 -1.637286 6 0.115111 -1.355233 -1.746447 1 -2.672546 0.704232 0.928028 1 -2.672546 0.704232 -0.928028 1 2.065660 0.694321 1.678973 1 1.114874 -1.659547 2.074873 1 2.065660 0.694321 -1.678973 1 1.114874 -1.659547 -2.074873 1 0.726773 1.207327 2.685573 1 -0.502693 -1.271264 2.658086 1 0.726773 1.207327 -2.685573 1 -0.502693 -1.271264 -2.658086 1 0.956910 1.988267 1.114547 1 -0.340062 -2.136058 1.134577 1 0.956910 1.988267 -1.114547 1 -0.340062 -2.136058 -1.134577 ---------------------------------------------------------- MCP-Me4 radical cation (Cs), 2-A" Electronic energy= -312.938305 Zero-point correction= 0.195280 Sum of electronic and zero-point Energies= -312.743024 Sum of electronic and thermal Energies= -312.733541 Sum of electronic and thermal Enthalpies= -312.732597 Sum of electronic and thermal Free Energies= -312.777364 Frequencies -- -141.8812 -130.2644 98.1125 IR Inten -- 445.9813 0.6961 1.1028 Charge=1 Multiplicity=2 6 -1.165480 -1.466647 0.000000 6 -0.244617 -0.444900 0.000000 6 0.086272 0.091470 1.321262 6 0.086272 0.091470 -1.321262 6 0.455603 1.518749 1.570979 6 0.086272 -0.792970 2.524927 6 0.455603 1.518749 -1.570979 6 0.086272 -0.792970 -2.524927 1 -1.591123 -1.858608 0.917583 1 -1.591123 -1.858608 -0.917583 1 1.466913 1.734377 1.195181 1 1.064376 -0.697643 3.020834 1 1.466913 1.734377 -1.195181 1 1.064376 -0.697643 -3.020834 1 0.459006 1.731234 2.642705 1 -0.649201 -0.450162 3.268061 1 0.459006 1.731234 -2.642705 1 -0.649201 -0.450162 -3.268061 1 -0.223210 2.225950 1.085339 1 -0.065354 -1.854006 2.322470 1 -0.223210 2.225950 -1.085339 1 -0.065354 -1.854006 -2.322470 ---------------------------------------------------------- MCP-Me4 radical cation (C1) Electronic energy= -312.922179 Zero-point correction= 0.194418 Sum of electronic and zero-point Energies= -312.727761 Sum of electronic and thermal Energies= -312.716642 Sum of electronic and thermal Enthalpies= -312.715698 Sum of electronic and thermal Free Energies= -312.763755 Frequencies -- 58.2163 101.9649 142.2326 IR Inten -- 0.1951 0.1303 0.8487 Charge=1 Multiplicity=2 6 0.253795 2.375056 -0.087523 6 -0.183170 1.153091 -0.054041 6 -0.779829 -0.151010 0.004361 6 0.747484 -0.427770 0.015293 6 -1.539366 -0.496281 1.300662 6 -1.540429 -0.613239 -1.254643 6 1.482203 -0.629234 1.300804 6 1.481810 -0.738990 -1.248418 1 -0.462072 3.200876 -0.123220 1 1.309751 2.641796 -0.088083 1 -1.617609 -1.583330 1.395791 1 -1.615733 -1.704570 -1.251745 1 1.487075 -1.708988 1.527267 1 1.497276 -1.834807 -1.375143 1 -2.548410 -0.081194 1.227544 1 -2.550472 -0.195896 -1.216850 1 2.530341 -0.327880 1.207744 1 2.527200 -0.420445 -1.185281 1 -1.074594 -0.089512 2.199084 1 -1.078479 -0.287339 -2.186863 1 1.033440 -0.122311 2.155431 1 1.027290 -0.316131 -2.144651 ---------------------------------------------------------- TMM-Me4 radical cation (C2), 2-B Electronic energy= -312.956359 Zero-point correction= 0.195755 Sum of electronic and zero-point Energies= -312.760603 Sum of electronic and thermal Energies= -312.750189 Sum of electronic and thermal Enthalpies= -312.749245 Sum of electronic and thermal Free Energies= -312.795171 Frequencies -- 71.0018 81.5589 168.9685 IR Inten -- 0.4029 0.2063 0.5702 Charge=1 Multiplicity=2 6 0.000000 0.000000 1.971472 6 0.000000 0.000000 0.540219 6 0.000000 1.252102 -0.149678 6 0.000000 -1.252102 -0.149678 6 0.429523 1.459533 -1.560626 6 -0.309543 2.504448 0.596206 6 -0.429523 -1.459533 -1.560626 6 0.309543 -2.504448 0.596206 1 0.104868 0.913670 2.539661 1 -0.104868 -0.913670 2.539661 1 0.933408 0.614894 -2.025002 1 0.574533 2.810546 1.181350 1 -0.933408 -0.614894 -2.025002 1 -0.574533 -2.810546 1.181350 1 1.101118 2.328646 -1.591861 1 -0.534153 3.328295 -0.086071 1 -1.101118 -2.328646 -1.591861 1 0.534153 -3.328295 -0.086071 1 -0.436250 1.751418 -2.176689 1 -1.129637 2.372584 1.308136 1 0.436250 -1.751418 -2.176689 1 1.129637 -2.372584 1.308136 Energy of 2-A state at this geometry: -312.932703 ---------------------------------------------------------- TMM-Me4 radical cation (C2), 2-A Electronic energy= -312.948466 Zero-point correction= 0.195224 Sum of electronic and zero-point Energies= -312.753242 Sum of electronic and thermal Energies= -312.742180 Sum of electronic and thermal Enthalpies= -312.741236 Sum of electronic and thermal Free Energies= -312.789854 Frequencies -- 23.5238 78.4761 122.1797 IR Inten -- 4.2505 1.3083 0.0402 Charge=1 Multiplicity=2 6 0.000000 0.000000 1.981278 6 0.000000 0.000000 0.616997 6 0.000000 1.274981 -0.096078 6 0.000000 -1.274981 -0.096078 6 0.755478 1.400148 -1.374076 6 -0.774078 2.457120 0.375442 6 -0.755478 -1.400148 -1.374076 6 0.774078 -2.457120 0.375442 1 -0.128391 0.913446 2.554432 1 0.128391 -0.913446 2.554432 1 1.565721 0.667822 -1.453412 1 -0.128640 3.343980 0.435466 1 -1.565721 -0.667822 -1.453412 1 0.128640 -3.343980 0.435466 1 1.166862 2.409917 -1.479987 1 -1.546898 2.709124 -0.368800 1 -1.166862 -2.409917 -1.479987 1 1.546898 -2.709124 -0.368800 1 0.095073 1.249194 -2.244825 1 -1.281064 2.308071 1.330575 1 -0.095073 -1.249194 -2.244825 1 1.281064 -2.308071 1.330575 Energy of 2-B state at this geometry: -312.93451 ---------------------------------------------------------- TMM-Me4 radical cation (Cs), 2-A' Electronic energy= -312.953613 Zero-point correction= 0.195619 Sum of electronic and zero-point Energies= -312.757995 Sum of electronic and thermal Energies= -312.747391 Sum of electronic and thermal Enthalpies= -312.746447 Sum of electronic and thermal Free Energies= -312.793845 Frequencies -- 65.1643 70.0861 123.8760 IR Inten -- 2.2303 0.7650 1.3954 Charge=1 Multiplicity=2 6 -1.109927 -1.651677 0.000000 6 -0.367570 -0.434291 0.000000 6 0.057046 0.126759 1.249126 6 0.057046 0.126759 -1.249126 6 0.520601 1.525452 1.479519 6 0.057046 -0.735864 2.466454 6 0.520601 1.525452 -1.479519 6 0.057046 -0.735864 -2.466454 1 -1.455576 -2.105483 0.918409 1 -1.455576 -2.105483 -0.918409 1 1.534793 1.679245 1.076749 1 0.825254 -0.410912 3.174131 1 1.534793 1.679245 -1.076749 1 0.825254 -0.410912 -3.174131 1 0.573369 1.734800 2.549948 1 -0.910387 -0.610806 2.984362 1 0.573369 1.734800 -2.549948 1 -0.910387 -0.610806 -2.984362 1 -0.122346 2.272060 1.005978 1 0.179226 -1.799078 2.252144 1 -0.122346 2.272060 -1.005978 1 0.179226 -1.799078 -2.252144 Energy of 2-A" state at this geometry: -312.92523 ---------------------------------------------------------- TMM-Me4 radical cation (Cs), 2-A" Electronic energy= -312.938305 Zero-point correction= 0.195280 Sum of electronic and zero-point Energies= -312.743024 Sum of electronic and thermal Energies= -312.733541 Sum of electronic and thermal Enthalpies= -312.732597 Sum of electronic and thermal Free Energies= -312.777364 Frequencies -- -141.8812 -130.2644 98.1125 IR Inten -- 445.9813 0.6961 1.1028 Charge=1 Multiplicity=2 6 -1.165480 -1.466647 0.000000 6 -0.244617 -0.444900 0.000000 6 0.086272 0.091470 1.321262 6 0.086272 0.091470 -1.321262 6 0.455603 1.518749 1.570979 6 0.086272 -0.792970 2.524927 6 0.455603 1.518749 -1.570979 6 0.086272 -0.792970 -2.524927 1 -1.591123 -1.858608 0.917583 1 -1.591123 -1.858608 -0.917583 1 1.466913 1.734377 1.195181 1 1.064376 -0.697643 3.020834 1 1.466913 1.734377 -1.195181 1 1.064376 -0.697643 -3.020834 1 0.459006 1.731234 2.642705 1 -0.649201 -0.450162 3.268061 1 0.459006 1.731234 -2.642705 1 -0.649201 -0.450162 -3.268061 1 -0.223210 2.225950 1.085339 1 -0.065354 -1.854006 2.322470 1 -0.223210 2.225950 -1.085339 1 -0.065354 -1.854006 -2.322470 Energy of 2-A' state at this geometry: -312.94139 ================================================================