NIST 07091513113D 1 1.00000 -1032.22446 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 20 19 0 0 0 0 0 0 0 0999 V2000 -0.0232 -0.0394 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3076 0.7097 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0149 2.5182 0.1715 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6832 3.1048 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1055 4.2319 -0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7738 4.8186 -0.1710 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8118 7.3763 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4811 6.6271 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1495 -1.1133 -0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5389 0.1068 0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6889 0.2966 -0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8232 0.5516 -1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9646 0.3660 0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 2.5288 0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4416 4.8079 -0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6391 8.4501 0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4774 7.0404 0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3277 7.2297 -0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8241 6.9705 -0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9653 6.7854 1.0012 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 1 0 0 0 0 4 5 2 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 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. > 2015-07-09 > 14044-68-9 > B3LYP/6-31G* > 0.0006 debye > -1032.22446299 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 16.3829 4.6249 60.8197 0.7278 62.8646 1.7520 63.2945 0.1103 102.3758 0.0000 180.8449 0.0000 236.3750 1.3177 245.6217 0.0293 245.8908 0.6700 251.7647 0.0002 287.1314 0.8631 381.7935 4.0866 388.2095 0.0000 672.2468 0.0000 678.8179 2.2980 791.9373 0.0001 798.3776 26.5957 801.3454 0.0016 804.0432 16.6048 847.1163 0.0000 957.6475 84.4254 999.1489 12.6073 999.4131 0.1147 1059.5593 3.8772 1061.3228 0.0005 1086.6886 8.7030 1087.4623 0.0005 1238.4645 37.3304 1280.8237 0.0000 1281.9475 0.3464 1310.8970 0.0004 1322.9035 84.2231 1330.3122 0.0002 1441.6450 0.0049 1441.8827 3.8889 1517.5194 15.2770 1518.1177 0.0173 1523.6000 6.5476 1523.6892 8.0052 1534.0608 2.8661 1534.1376 1.3215 1629.4223 0.0000 3056.6415 47.1785 3056.8630 11.0938 3064.0010 27.6938 3064.1662 13.8297 3110.0357 2.4826 3110.0825 2.1372 3123.5832 24.9508 3124.2372 25.0387 3135.8485 29.3170 3136.2595 37.3253 3171.4017 3.8203 3172.0613 12.5520 > 7.43364 GHz 0.39257 GHz 0.37915 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$