NIST 08031215093D 1 1.00000 -681.65627 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 20 21 0 0 0 0 0 0 0 0999 V2000 -1.6158 -4.8724 0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 -5.9256 0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1019 -3.5952 1.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3061 -5.0016 0.3360 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8562 -5.7253 0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3567 -4.5044 1.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4866 -3.3802 1.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7979 -4.4445 1.3314 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8257 -2.0667 1.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1400 -2.6460 1.1420 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4989 -1.4421 1.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8380 -1.1130 1.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4599 -5.4666 1.1360 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2968 -3.3805 1.7151 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1288 -6.8895 0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0781 -4.1148 0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5579 -6.5399 0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8550 -1.8316 1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7092 -0.6993 1.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0850 -0.1078 2.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 6 8 1 0 8 13 2 0 8 14 2 0 11 12 2 0 12 9 1 0 9 7 2 0 7 6 1 0 6 5 2 0 5 2 1 0 2 1 2 0 1 3 1 0 7 3 1 0 3 10 2 0 11 10 1 0 2 15 1 0 4 16 1 0 5 17 1 0 9 18 1 0 11 19 1 0 12 20 1 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. > 2012-08-03 > 4008-48-4 > B3LYP/6-31G* > 3.9580 debye > -681.656265996 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 21.4102 0.1853 94.2170 3.9711 149.6974 0.0122 192.7164 0.8279 241.9135 4.5947 300.9984 3.5120 329.8431 2.2750 350.0827 1.7549 413.1149 4.5623 428.2273 0.3048 478.0437 0.0086 502.9134 0.2700 572.5584 0.4790 591.7046 0.0061 607.4114 24.5014 652.5991 0.3675 658.6980 1.4997 724.3724 127.0638 739.8586 18.9952 746.2488 13.5222 788.6185 3.4464 815.3196 5.4966 826.8767 24.4481 853.5090 27.4850 862.7452 17.8088 971.9625 0.0725 990.7288 0.3538 1012.9030 17.5410 1014.9201 0.4859 1075.2900 0.3291 1108.7088 11.2362 1168.7588 25.2833 1187.4941 16.2873 1220.6190 32.9793 1257.3706 105.4148 1301.2423 14.6430 1334.1958 324.8725 1373.3888 395.3264 1396.6235 21.2890 1423.2944 30.9392 1442.4148 34.2271 1478.8943 58.9186 1513.0116 47.0798 1560.4609 235.4577 1608.8188 119.6426 1625.8419 68.5870 1649.7371 28.6293 1684.4387 57.5300 3184.4075 20.3084 3216.6332 13.3278 3231.1777 2.7759 3255.0442 2.8610 3291.0055 6.4612 3487.2011 133.4273 > 1.10245 GHz 0.64749 GHz 0.40792 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$