NIST 07131403153D 1 1.00000 -1475.62846 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 25 25 0 0 0 0 0 0 0 0999 V2000 3.9530 -7.2953 -1.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7730 -5.7763 -1.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5565 -5.0522 -0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4473 -3.5401 -0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7035 -2.8543 0.6000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7084 -1.4813 0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3376 -0.3757 -0.5731 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6124 0.8611 0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9298 0.4343 1.8232 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9896 -0.9276 1.8859 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4670 2.6059 0.2558 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0794 3.0972 0.2089 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7850 3.2585 1.3680 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9754 2.6638 -1.1219 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1779 -2.9362 -1.6052 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3835 -7.7867 -2.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0059 -7.5786 -1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6068 -7.7046 -0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7100 -5.5205 -1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0972 -5.3906 -2.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6246 -5.3084 -0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2287 -5.3836 0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9215 -3.3559 1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2400 3.6426 -0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3264 3.6121 1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 2 3 1 0 8 11 1 0 5 6 1 0 11 12 1 0 11 13 2 0 1 2 1 0 11 14 2 0 3 4 1 0 4 15 2 0 6 10 2 0 10 9 1 0 9 8 2 0 8 7 1 0 6 7 1 0 1 16 1 0 1 17 1 0 1 18 1 0 2 19 1 0 2 20 1 0 3 21 1 0 3 22 1 0 5 23 1 0 12 24 1 0 12 25 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. > 2014-07-13 > 16790-49-1 > B3LYP/6-31G* > 5.4834 debye > -1475.62846098 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 18.2193 0.6760 28.7872 1.7866 46.0192 0.7720 60.6895 0.3948 86.2807 1.3243 100.6021 8.7559 114.0220 11.8836 145.4323 2.4004 155.7632 13.0017 200.2291 19.9304 243.6811 9.8145 249.3167 7.6311 252.6623 1.5332 314.2849 10.0592 330.5437 5.8770 364.8286 0.4742 376.9377 11.6411 386.5022 4.4879 428.6736 1.7802 482.3235 1.1990 544.9138 45.1289 558.4502 154.6925 598.4895 8.6046 612.6462 67.9479 635.8300 4.3491 643.7111 49.5012 652.6675 191.2674 677.6620 1.8506 739.6284 21.6432 757.8585 5.4075 798.8070 0.6864 868.9205 194.8221 894.4705 0.7355 918.7737 10.3245 984.5819 8.4290 1059.7939 6.9678 1068.9723 34.0452 1107.2439 8.4395 1111.8802 57.1448 1130.4211 41.3535 1131.5936 108.2057 1155.6639 42.2108 1184.4595 109.1108 1269.1576 1.3973 1318.7649 68.8942 1332.1330 78.0854 1356.4299 34.8024 1363.0616 162.8099 1415.8035 22.3623 1445.8666 2.6268 1447.7658 7.6584 1490.8671 19.7055 1493.1817 12.3431 1521.1221 5.6789 1530.8042 7.1389 1538.4006 5.4796 1558.0158 615.6884 1612.4935 38.2947 1786.7923 115.7952 3026.8693 8.5923 3044.8600 27.6596 3060.7312 17.7777 3066.4226 13.1399 3096.4234 4.4616 3119.8352 45.5432 3122.6726 34.9094 3499.0040 55.0096 3593.6325 53.7863 3614.6230 45.4842 > 1.70429 GHz 0.18239 GHz 0.17165 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$