NIST 07081521113D 1 1.00000 -314.47954 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 24 23 0 0 0 0 0 0 0 0999 V2000 1.4983 0.4007 -1.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3456 -0.0453 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0227 -1.3703 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3311 -1.6541 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4835 -0.7311 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5519 -0.6936 -0.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9905 -0.1044 -2.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7957 0.0773 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9764 1.3411 -0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7418 -0.3525 -1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1250 0.5500 -1.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6880 -0.1314 0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0774 0.7328 0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3390 -2.1896 -0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6238 -2.6864 -0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9736 -1.0682 1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1335 0.2905 0.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8548 -1.7329 -1.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6967 0.9442 -2.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1063 -0.6548 -2.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7380 -0.1326 -3.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5474 1.1226 -0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5715 0.0825 -1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2284 -0.3657 0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 4 2 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2015-07-08 > 66225-19-2 > B3LYP/6-31G* > 0.1073 debye > -314.479536246 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 34.9175 0.0481 53.5765 0.0098 89.0263 0.0126 167.5558 0.0598 221.2998 0.1480 228.7985 0.0180 256.6083 0.0542 263.9175 0.0465 301.9513 0.0547 360.7058 0.0445 381.9240 0.4988 430.7381 0.2844 521.4755 2.3431 586.4704 4.3758 722.1585 21.2968 804.5935 3.0687 841.0773 4.9957 877.8839 3.3531 910.7386 0.4478 939.3022 4.0335 950.8663 3.8480 976.4631 0.3093 1013.1600 0.6684 1015.8380 0.1286 1040.6991 4.3259 1102.5356 1.6929 1104.8860 3.8646 1141.8388 2.0704 1192.6575 1.9193 1203.8468 4.8926 1268.1702 0.8342 1296.7651 0.9641 1312.6375 1.3562 1324.1216 7.2611 1358.2918 6.0195 1383.3206 2.2578 1391.7531 2.9039 1428.3522 4.0468 1435.6820 1.0162 1446.5089 3.8343 1458.4147 6.3191 1503.6905 0.2097 1514.4612 0.6264 1519.0397 0.4648 1525.8007 3.2311 1528.8600 4.3098 1533.6717 6.7616 1537.5794 2.2102 1540.1718 11.6690 1741.7592 0.4797 3005.5228 21.4799 3009.3462 27.3009 3018.4695 36.5870 3034.2153 32.9991 3039.7391 22.3672 3046.0644 34.8925 3069.4389 15.1161 3090.4825 4.3134 3096.2457 9.0026 3102.2887 59.5064 3107.2245 47.9493 3112.9492 47.2910 3117.8119 6.0330 3120.3819 77.2835 3121.7634 7.8700 3142.0179 64.4188 > 3.54602 GHz 0.90636 GHz 0.82914 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$