NIST 06231403033D 1 1.00000 -1048.27518 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 19 18 0 0 0 0 0 0 0 0999 V2000 -2.1755 -2.1622 0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5381 -1.7029 -0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8984 -0.4021 -0.4557 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3463 -0.2773 -0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 1.3546 -0.0563 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5049 -1.6679 -0.1427 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4278 2.3810 -0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1600 -0.8913 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7212 -3.1011 0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4123 -2.3255 1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8772 -1.4074 1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3208 -1.5874 -1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8425 -2.4718 -0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 3.4171 -0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8692 2.2238 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1616 2.1342 0.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8628 -1.7285 -0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3580 -0.2905 -0.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2876 -0.2878 0.8249 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 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 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. > 2014-06-23 > 116072-47-0 > B3LYP/6-31G* > 0.6207 debye > -1048.27518206 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 35.9869 1.6506 42.4152 3.4993 86.9592 1.8473 123.4383 0.1766 151.9947 0.0672 181.2883 2.7100 189.4174 0.3616 191.2347 0.6866 242.0364 1.5094 279.0200 0.4509 332.5644 5.4239 390.9804 9.2324 462.6452 2.3940 542.3675 1.9555 575.4947 4.8475 714.3262 0.4541 717.0461 1.1454 818.6615 7.9864 885.7997 38.3730 913.4340 107.6156 991.1488 2.5636 997.9465 4.5211 1002.7670 5.1859 1014.4693 11.1878 1052.0403 14.2884 1124.8336 20.6214 1188.4123 10.7021 1312.8372 0.3702 1380.0781 17.7574 1382.6622 35.9656 1390.8117 1.2792 1432.4424 3.8909 1482.9498 7.7491 1497.4978 11.3630 1500.6672 16.4249 1510.2014 22.3336 1519.7191 6.0232 1527.6338 6.2619 1548.0759 11.6827 1686.7195 263.8537 3013.7944 38.1896 3054.9850 28.7517 3070.1818 31.4260 3076.1125 10.9134 3081.3605 16.1256 3125.3320 36.1050 3133.0381 30.3354 3160.7592 5.0981 3172.9058 3.4610 3173.4138 5.0288 3184.3135 3.8648 > 1.48739 GHz 1.18990 GHz 0.70255 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$