Pi- and sigma-Diazo Radical Cations: Electronic and Molecular Structure of a Chemical Chameleon" by T. Bally, C. Carra, S. Matzinger, L. Truttmann, F. Gerson, R. Schmidlin, M.S. Platz and A. Adamasu ---------------------- SUPPORTING INFORMATION ---------------------- Optimized geometries, energies and (where available) thermochemical corrections for all compounds discussed. Diazomethane+. pi-state ********************** Geometry: B3LYP/6-31G*, point group: Cs, State: 2A' E(B3LYP/6-31G*) = -148.411913994 a.u., = 0.7671 Low frequencies --- -0.0008 -0.0005 0.0011 2.6448 9.8238 21.7838 Low frequencies --- 383.3945 427.2815 760.9866 Zero-point correction= 0.031384 Thermal correction to Energy= 0.034975 Thermal correction to Enthalpy= 0.035919 Thermal correction to Gibbs Free Energy= 0.007756 ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 -1.162924 2 7 0.000000 0.000000 0.172137 3 1 0.000000 0.970235 -1.657149 4 1 0.000000 -0.970235 -1.657149 5 7 0.000000 0.000000 1.298126 ---------------------------------------------------------- *********************************************************** Geometry: CCSD(T)/cc-pVTZ opt, pointgroup C2v, State 2B1 E(CCSD(T)/cc-pVTZ) = -148.174100 a.u. ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 -1.177333 2 7 0.000000 0.000000 0.181861 3 7 0.000000 0.000000 1.299174 4 1 0.000000 0.973122 -1.651622 5 1 0.000000 -0.973122 -1.651622 ---------------------------------------------------------- nuclear repulsion energy 60.6248673521 Hartrees. Diazomethane+. sigma-state ************************** Geometry: B3LYP/6-31G*, point group: Cs, State: 2A' E(B3LYP/6-31G*) = -148.313792147 a.u., = 0.7544 Low frequencies --- -214.6546 -7.1000 -5.0825 -0.0011 -0.0011 -0.0007 12.7854 446.5461 1130.6414 Zero-point correction= 0.030881 Thermal correction to Energy= 0.034042 Thermal correction to Enthalpy= 0.034986 Thermal correction to Gibbs Free Energy= 0.006394 ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.939491 -0.496186 0.000000 2 7 0.000000 0.495263 0.000000 3 1 1.988405 -0.189641 0.000000 4 1 0.642515 -1.552116 0.000000 5 7 -1.181124 0.178862 0.000000 ---------------------------------------------------------- nuclear repulsion energy 59.6626312631 Hartrees. *************************************************************** Geometry: CCSD(T)/cc-pVTZ opt, pointgroup Cs, State 2A' E(CCSD(T)/cc-pVTZ) = -148.068914 a.u. ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.931967 -0.492190 0.000000 2 7 0.000000 0.513022 0.000000 3 7 -1.169594 0.157320 0.000000 4 1 1.981745 -0.200943 0.000000 5 1 0.613610 -1.538317 0.000000 ---------------------------------------------------------- nuclear repulsion energy 59.7850170145 Hartrees. Phenyldiazomethane+. (1a), pi-state ********************************** Geometry: B3LYP/6-31G*, point group: Cs, State: 2A" E(B3LYP/6-31G*) = -379.532915010 a.u., = 0.7692 Low frequencies --- -9.8683 -7.2431 -0.0009 -0.0005 -0.0003 0.5585 Low frequencies --- 91.9861 131.9752 211.7516 Zero-point correction= 0.115113 Thermal correction to Energy= 0.122473 Thermal correction to Enthalpy= 0.123418 Thermal correction to Gibbs Free Energy= 0.082378 E(CCSD/cc-pVDZ) = -378.437772968492 E(CCSD(T)/cc-pVDZ) = -378.496872742018 ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 1.084047 1.291470 0.000000 2 7 2.355915 0.882757 0.000000 3 6 0.000000 0.387003 0.000000 4 1 0.975176 2.371835 0.000000 5 7 3.437475 0.554508 0.000000 6 6 0.169441 -1.032544 0.000000 7 6 -1.317630 0.943716 0.000000 8 6 -0.939484 -1.850588 0.000000 9 6 -2.415413 0.108148 0.000000 10 6 -2.233564 -1.287960 0.000000 11 1 1.165577 -1.464857 0.000000 12 1 -1.441743 2.022466 0.000000 13 1 -0.819478 -2.928916 0.000000 14 1 -3.417137 0.524944 0.000000 15 1 -3.100506 -1.941801 0.000000 ---------------------------------------------------------- nuclear repulsion energy 376.0486417281 Hartrees. Phenyldiazomethane+. (1a), sigma-state, anti conformation ********************************************************* Geometry: B3LYP/6-31G*, point group: Cs, State: 2A' E(B3LYP/6-31G*) = -379.487953231 a.u., = 0.7595 Low frequencies --- -5.3310 -5.0362 -0.0009 -0.0007 -0.0007 2.8457 Low frequencies --- 93.1371 160.8654 175.8476 Zero-point correction= 0.115713 Thermal correction to Energy= 0.123139 Thermal correction to Enthalpy= 0.124083 Thermal correction to Gibbs Free Energy= 0.082882 E(CCSD/cc-pVDZ) = -378.392575155607 E(CCSD(T)/cc-pVDZ) = -378.450954183901 ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 1.064321 1.179044 0.000000 2 7 2.397535 0.691521 0.000000 3 6 0.000000 0.306376 0.000000 4 1 0.933032 2.261838 0.000000 5 7 3.318481 1.456833 0.000000 6 6 0.200340 -1.123220 0.000000 7 6 -1.337808 0.845219 0.000000 8 6 -0.893086 -1.957506 0.000000 9 6 -2.415177 -0.009496 0.000000 10 6 -2.191599 -1.403641 0.000000 11 1 1.213026 -1.512002 0.000000 12 1 -1.476704 1.922527 0.000000 13 1 -0.765718 -3.034817 0.000000 14 1 -3.429200 0.375864 0.000000 15 1 -3.048496 -2.072548 0.000000 ---------------------------------------------------------- nuclear repulsion energy 373.6159471646 Hartrees. Phenyldiazomethane+. (1a), sigma-state, syn conformation ******************************************************** Geometry: B3LYP/6-31G*, point group: Cs, State: 2A' E(B3LYP/6-31G*) = -379.479684133 a.u., = 0.7590 Low frequencies --- -0.0009 0.0002 0.0003 1.7297 2.9521 15.7955 Low frequencies --- 89.7986 124.8571 197.4503 Zero-point correction= 0.115300 Thermal correction to Energy= 0.122647 Thermal correction to Enthalpy= 0.123591 Thermal correction to Gibbs Free Energy= 0.082486 ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.918576 1.466170 0.000000 2 7 2.349947 1.405589 0.000000 3 6 0.000000 0.434981 0.000000 4 1 0.573506 2.496546 0.000000 5 7 2.997464 0.404840 0.000000 6 6 0.342531 -0.967180 0.000000 7 6 -1.393628 0.823247 0.000000 8 6 -0.659848 -1.907890 0.000000 9 6 -2.379256 -0.136793 0.000000 10 6 -2.012597 -1.497311 0.000000 11 1 1.385046 -1.264919 0.000000 12 1 -1.647263 1.879361 0.000000 13 1 -0.418666 -2.965566 0.000000 14 1 -3.426781 0.144834 0.000000 15 1 -2.792381 -2.254601 0.000000 ---------------------------------------------------------- nuclear repulsion energy 377.1674988383 Hartrees. Diphenyldiazomethane+. (2) pi-state ********************************** Geometry: B3LYP/6-31G*, pointgroup: C2, State: 2B E(B3LYP/6-31G*) = -610.606623625 a.u., = 0.7652 Low frequencies --- -8.9899 -4.2826 -0.0009 0.0003 0.0006 5.7039 Low frequencies --- 45.5477 69.0039 91.8733 Zero-point correction= 0.196624 Thermal correction to Energy= 0.208545 Thermal correction to Enthalpy= 0.209490 Thermal correction to Gibbs Free Energy= 0.157656 ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 7 0.000000 0.000000 2.102920 2 6 0.000000 0.000000 0.755229 3 6 0.000000 1.309677 0.127328 4 6 0.000000 -1.309677 0.127328 5 7 0.000000 0.000000 3.236553 6 6 0.581196 1.470318 -1.155603 7 6 -0.581196 -1.470318 -1.155603 8 6 -0.539338 2.439453 0.791494 9 6 0.539338 -2.439453 0.791494 10 6 0.599698 2.721364 -1.755289 11 6 -0.599698 -2.721364 -1.755289 12 6 -0.518407 3.681732 0.178190 13 6 0.518407 -3.681732 0.178190 14 6 0.048436 3.827299 -1.096128 15 6 -0.048436 -3.827299 -1.096128 16 1 1.048398 0.624542 -1.647274 17 1 -1.048398 -0.624542 -1.647274 18 1 -1.000798 2.333853 1.769024 19 1 1.000798 -2.333853 1.769024 20 1 1.059644 2.842444 -2.730742 21 1 -1.059644 -2.842444 -2.730742 22 1 -0.947273 4.540101 0.684913 23 1 0.947273 -4.540101 0.684913 24 1 0.068078 4.804021 -1.569708 25 1 -0.068078 -4.804021 -1.569708 ---------------------------------------------------------- nuclear repulsion energy 856.2278585592 Hartrees. Diphenyldiazomethane+. (2) sigma-state (C-N-N angle fixed at 120°) ****************************************************************** Geometry: B3LYP/6-31G*, point group: C1, State: 2A E(B3LYP/6-31G*) = -610.571717590 a.u., = .7569 (no frequency analysis performed because no stationary point) ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 .034530 .797873 -.005084 2 7 .090767 2.276728 .084090 3 7 -.912399 2.905253 .149059 4 6 -1.224759 .120576 -.013414 5 6 1.318053 .195640 -.056442 6 6 -2.389077 .684184 -.610587 7 6 2.471288 .930167 .363344 8 6 -1.337375 -1.138184 .651453 9 6 1.491799 -1.134609 -.551163 10 6 -3.599040 .013082 -.547764 11 6 3.716992 .332037 .355490 12 6 -2.561183 -1.780276 .730048 13 6 2.747455 -1.711952 -.569046 14 6 -3.691673 -1.212213 .126190 15 6 3.857636 -.986249 -.107045 16 1 -2.318605 1.605523 -1.175690 17 1 2.355256 1.950981 .707767 18 1 -.478850 -1.544997 1.173674 19 1 .643284 -1.668886 -.962548 20 1 -4.473658 .435542 -1.031354 21 1 4.586819 .884105 .695604 22 1 -2.646022 -2.714595 1.275488 23 1 2.879912 -2.714312 -.962681 24 1 -4.647472 -1.724609 .182950 25 1 4.842887 -1.443086 -.131124 ---------------------------------------------------------- nuclear repulsion energy 859.4515299868 Hartrees. 10H-10,10-dimethylanthra-9-diazoanthracene+. (3), pi-state ********************************************************* Geometry: B3LYP/6-31G*, point group: C2v, State: 2B1 E(B3LYP/6-31G*) = -727.3599049 a.u., = 0.764 Low frequencies --- -4.9871 -.0014 -.0009 -.0004 1.9541 3.3798 Low frequencies --- 35.4853 89.1105 94.5294 Zero-point correction= .260233 Thermal correction to Energy= .274987 Thermal correction to Enthalpy= .275931 Thermal correction to Gibbs Free Energy= .219081 ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 1.347337 2 7 0.000000 0.000000 2.691146 3 7 0.000000 0.000000 3.826250 4 6 0.000000 1.277400 0.684231 5 6 0.000000 -1.277400 0.684231 6 6 0.000000 1.280401 -0.736554 7 6 0.000000 -1.280401 -0.736554 8 6 0.000000 0.000000 -1.571993 9 6 0.000000 2.491377 1.416409 10 6 0.000000 -2.491377 1.416409 11 6 0.000000 2.527718 -1.370434 12 6 0.000000 -2.527718 -1.370434 13 6 0.000000 3.702778 0.755937 14 6 0.000000 -3.702778 0.755937 15 6 0.000000 3.718923 -0.647569 16 6 0.000000 -3.718923 -0.647569 17 6 1.273994 0.000000 -2.472420 18 6 -1.273994 0.000000 -2.472420 19 1 2.185214 0.000000 -1.866686 20 1 -2.185214 0.000000 -1.866686 21 1 1.291213 0.881815 -3.117894 22 1 1.291213 -0.881815 -3.117894 23 1 -1.291213 -0.881815 -3.117894 24 1 -1.291213 0.881815 -3.117894 25 1 0.000000 2.476174 2.501934 26 1 0.000000 -2.476174 2.501934 27 1 0.000000 2.579622 -2.453550 28 1 0.000000 -2.579622 -2.453550 29 1 0.000000 4.630950 1.317509 30 1 0.000000 -4.630950 1.317509 31 1 0.000000 4.666219 -1.177935 32 1 0.000000 -4.666219 -1.177935 ---------------------------------------------------------- nuclear repulsion energy 1234.9865486717 Hartrees. 10H-10,10-dimethylanthra-9-diazoanthracene+. (3), sigma-state ************************************************************* Geometry: B3LYP/6-31G*, point group: Cs, State: 2A' E(B3LYP/6-31G*) = -727.3305405 a.u., = 0.755 (no frequency analysis performed) ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 .000000 1.359406 .000000 2 7 .122178 2.821847 .000000 3 7 -.746217 3.626627 .000000 4 6 1.261767 .718334 .000000 5 6 -1.242435 .672311 .000000 6 6 1.323347 -.711970 .000000 7 6 -1.220348 -.764714 .000000 8 6 .070659 -1.568005 .000000 9 6 2.466578 1.489810 .000000 10 6 -2.494794 1.358456 .000000 11 6 2.584499 -1.306441 .000000 12 6 -2.444412 -1.435220 .000000 13 6 3.693815 .865922 .000000 14 6 -3.681355 .659282 .000000 15 6 3.750029 -.537965 .000000 16 6 -3.654890 -.744659 .000000 17 6 .091966 -2.472585 1.276575 18 6 .091966 -2.472585 -1.276575 19 1 .077974 -1.868102 2.188113 20 1 .077974 -1.868102 -2.188113 21 1 .989994 -3.094674 1.288698 22 1 -.774359 -3.137745 1.290258 23 1 -.774359 -3.137745 -1.290258 24 1 .989994 -3.094674 -1.288698 25 1 2.398385 2.569960 .000000 26 1 -2.513036 2.440384 .000000 27 1 2.677334 -2.386684 .000000 28 1 -2.467626 -2.519042 .000000 29 1 4.606941 1.451435 .000000 30 1 -4.627027 1.190722 .000000 31 1 4.714204 -1.038201 .000000 32 1 -4.586470 -1.303112 .000000 ---------------------------------------------------------- nuclear repulsion energy 1234.9812555246 Hartrees. Diazoanthrone+. (3 without CH3 groups), pi-state *********************************************** Geometry: B3LYP/6-31G*, pointgroup: C2v, State: 2B1 E(B3LYP/6-31G*) = -648.736587365 a.u., = .7638 Low frequencies --- -7.0100 -.0008 -.0005 .0008 6.0337 7.3929 Low frequencies --- 34.8200 93.8843 104.3198 Zero-point correction= .203604 Thermal correction to Energy= .215556 Thermal correction to Enthalpy= .216500 Thermal correction to Gibbs Free Energy= .164987 ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 .000000 .000000 .976328 2 7 .000000 .000000 2.319847 3 7 .000000 .000000 3.454742 4 6 .000000 1.282228 .314532 5 6 .000000 -1.282228 .314532 6 6 .000000 1.282158 -1.104875 7 6 .000000 -1.282158 -1.104875 8 6 .000000 .000000 -1.893349 9 6 .000000 2.505010 1.029194 10 6 .000000 -2.505010 1.029194 11 6 .000000 2.510397 -1.768086 12 6 .000000 -2.510397 -1.768086 13 6 .000000 3.705718 .346371 14 6 .000000 -3.705718 .346371 15 6 .000000 3.709434 -1.058991 16 6 .000000 -3.709434 -1.058991 17 1 .869907 .000000 -2.567770 18 1 -.869907 .000000 -2.567770 19 1 .000000 2.507837 2.114955 20 1 .000000 -2.507837 2.114955 21 1 .000000 2.526217 -2.854572 22 1 .000000 -2.526217 -2.854572 23 1 .000000 4.641588 .895209 24 1 .000000 -4.641588 .895209 25 1 .000000 4.652509 -1.596693 26 1 .000000 -4.652509 -1.596693 ---------------------------------------------------------- nuclear repulsion energy 968.6740142375 Hartrees. Diazoanthrone+. (3 without CH3 groups), sigma-state *************************************************** Geometry: B3LYP/6-31G*, point group: Cs, State: 2A' E(B3LYP/6-31G*) = -648.703462307 a.u., = 0.755 Low frequencies --- -32.0811 -15.0346 -0.0009 0.0005 0.0008 17.3896 Low frequencies --- 32.5271 70.1580 103.8309 Zero-point correction= 0.203822 Thermal correction to Energy= 0.215676 Thermal correction to Enthalpy= 0.216620 Thermal correction to Gibbs Free Energy= 0.163741 ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.063343 0.994144 0.000000 2 7 0.063343 2.458991 0.000000 3 7 -0.834621 3.227684 0.000000 4 6 1.314100 0.351125 0.000000 5 6 -1.202308 0.311367 0.000000 6 6 1.338469 -1.085630 0.000000 7 6 -1.211156 -1.118606 0.000000 8 6 0.063343 -1.884684 0.000000 9 6 2.531889 1.094045 0.000000 10 6 -2.465873 0.981225 0.000000 11 6 2.575231 -1.721496 0.000000 12 6 -2.417879 -1.814590 0.000000 13 6 3.739124 0.429521 0.000000 14 6 -3.647852 0.272466 0.000000 15 6 3.758497 -0.978159 0.000000 16 6 -3.630183 -1.132873 0.000000 17 1 0.063343 -2.563169 0.868071 18 1 0.063343 -2.563169 -0.868071 19 1 2.486001 2.176868 0.000000 20 1 -2.509787 2.060729 0.000000 21 1 2.623103 -2.806835 0.000000 22 1 -2.405613 -2.901040 0.000000 23 1 4.670510 0.985680 0.000000 24 1 -4.592875 0.805332 0.000000 25 1 4.711478 -1.499341 0.000000 26 1 -4.563026 -1.688917 0.000000 ---------------------------------------------------------- nuclear repulsion energy 968.6840504898 Hartrees. Bis(10H-10,10-dimethylanthra-9-ylidene), 5 ****************************************** Geometry: B3LYP/6-31G*, point group: D2, State: 2B1 E(B3LYP/6-31G*) = -1236.0572087 a.u., = 0.766 ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 1 -.335719 1.946936 1.535501 2 6 .745554 1.993158 1.488283 3 6 3.518811 2.061334 1.441006 4 6 1.450709 1.032359 .709146 5 6 1.408929 2.977976 2.191652 6 6 2.809386 3.020538 2.157971 7 6 2.874967 1.050752 .717284 8 6 .736064 .000000 .000000 9 1 .850023 3.702677 2.775173 10 1 3.346541 3.788508 2.706515 11 6 4.617372 -.715932 1.052392 12 1 4.602579 2.103435 1.454502 13 6 1.450709 -1.032359 -.709146 14 6 -.736064 .000000 .000000 15 6 2.809386 -3.020538 -2.157971 16 6 .745554 -1.993158 -1.488283 17 6 2.874967 -1.050752 -.717284 18 6 3.518811 -2.061334 -1.441006 19 6 1.408929 -2.977976 -2.191652 20 1 -.335719 -1.946936 -1.535501 21 6 3.716085 .000000 .000000 22 1 4.602579 -2.103435 -1.454502 23 1 .850023 -3.702677 -2.775173 24 1 3.346541 -3.788508 -2.706515 25 6 4.617372 .715932 -1.052392 26 6 -1.450709 -1.032359 .709146 27 6 -1.450709 1.032359 -.709146 28 6 -2.809386 3.020538 -2.157971 29 6 -.745554 1.993158 -1.488283 30 6 -2.874967 1.050752 -.717284 31 6 -3.518811 2.061334 -1.441006 32 6 -1.408929 2.977976 -2.191652 33 1 .335719 1.946936 -1.535501 34 6 -4.617372 .715932 1.052392 35 1 -4.602579 2.103435 -1.454502 36 1 -.850023 3.702677 -2.775173 37 1 -3.346541 3.788508 -2.706515 38 6 -2.809386 -3.020538 2.157971 39 6 -.745554 -1.993158 1.488283 40 6 -2.874967 -1.050752 .717284 41 6 -3.518811 -2.061334 1.441006 42 6 -1.408929 -2.977976 2.191652 43 1 .335719 -1.946936 1.535501 44 6 -3.716085 .000000 .000000 45 1 -4.602579 -2.103435 1.454502 46 1 -.850023 -3.702677 2.775173 47 1 -3.346541 -3.788508 2.706515 48 6 -4.617372 -.715932 -1.052392 49 1 -5.254180 -1.463381 -.571872 50 1 -4.009434 -1.220496 -1.809891 51 1 -5.269875 -.000716 -1.559954 52 1 -4.009434 1.220496 1.809891 53 1 -5.269875 .000716 1.559954 54 1 -5.254180 1.463381 .571872 55 1 4.009434 -1.220496 1.809891 56 1 5.269875 -.000716 1.559954 57 1 5.254180 -1.463381 .571872 58 1 5.254180 1.463381 -.571872 59 1 4.009434 1.220496 -1.809891 60 1 5.269875 .000716 -1.559954 ---------------------------------------------------------- nuclear repulsion energy 3129.5163615016 Hartrees. 1-Diazodibenzo[c,d]cyclohepta-1,3-diene+. (4), pi-state ****************************************************** (Benzene rings held planar) Geometry: B3LYP/6-31G*, point group: C2, State: 2B E(B3LYP/6-31G*) = -688.0358114 a.u., = 0.765 ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 7 0.000000 0.000000 2.237218 2 6 0.000000 0.000000 0.881594 3 6 0.000000 1.348278 0.319343 4 6 0.000000 -1.348278 0.319343 5 7 0.000000 0.000000 3.369012 6 6 0.327482 1.615274 -1.045519 7 6 -0.327482 -1.615274 -1.045519 8 6 -0.278982 2.446571 1.181856 9 6 0.278982 -2.446571 1.181856 10 6 0.399834 2.945409 -1.459632 11 6 -0.399834 -2.945409 -1.459632 12 6 -0.209801 3.752386 0.736013 13 6 0.209801 -3.752386 0.736013 14 6 0.145354 4.009177 -0.593367 15 6 -0.145354 -4.009177 -0.593367 16 6 0.562665 0.525662 -2.057699 17 6 -0.562665 -0.525662 -2.057699 18 1 -0.570924 2.276447 2.212238 19 1 0.570924 -2.276447 2.212238 20 1 0.655290 3.151289 -2.494751 21 1 -0.655290 -3.151289 -2.494751 22 1 -0.434879 4.567514 1.415702 23 1 0.434879 -4.567514 1.415702 24 1 0.208910 5.030380 -0.956320 25 1 -0.208910 -5.030380 -0.956320 26 1 1.529328 0.032820 -1.881416 27 1 0.631595 0.984417 -3.048007 28 1 -1.529328 -0.032820 -1.881416 29 1 -0.631595 -0.984417 -3.048007 ---------------------------------------------------------- nuclear repulsion energy 1091.1686489842 Hartrees. 1-Diazodibenzo[c,d]cyclohepta-1,3-diene+. (4), sigma-state ********************************************************* (C-N-N angle fixed at 120 degrees) Geometry: B3LYP/6-31G*, pointgroup: C1, State: 2A E(B3LYP/6-31G*) = -688.000785452 a.u., = .7582 ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 -.020285 .900935 .042401 2 6 -1.349099 .380454 .011301 3 6 1.266086 .284519 -.111485 4 7 -.029553 2.371951 .322781 5 7 .988290 2.963057 .406465 6 6 -1.678533 -1.000284 -.253734 7 6 1.525973 -1.054790 .342573 8 6 -2.433212 1.309892 .183282 9 6 2.360000 1.047297 -.630328 10 6 -3.018845 -1.353678 -.362082 11 6 2.847243 -1.484144 .406202 12 6 -3.750518 .917590 .082347 13 6 3.657386 .567479 -.597200 14 6 -4.048218 -.420243 -.205956 15 6 3.908254 -.689753 -.042804 16 6 -.643434 -2.086421 -.354349 17 6 .423187 -1.990815 .749142 18 1 .852185 -2.979976 .930384 19 1 -2.206703 2.351363 .365868 20 1 2.168878 1.979951 -1.145959 21 1 -3.270827 -2.391566 -.557124 22 1 3.054592 -2.475125 .798447 23 1 -4.545175 1.644888 .209655 24 1 4.463782 1.158556 -1.017825 25 1 -5.081626 -.740469 -.302687 26 1 4.922835 -1.074262 .002549 27 1 -.155323 -2.054048 -1.340380 28 1 -1.149388 -3.054518 -.298956 29 1 -.040302 -1.678080 1.695445 ---------------------------------------------------------- nuclear repulsion energy 1094.5441369751 Hartrees.