NIST 06101402563D 1 1.00000 -741.14559 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 17 17 0 0 0 0 0 0 0 0999 V2000 5.1552 -0.7054 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8511 -1.1458 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7945 -0.3203 0.1951 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0412 0.9705 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3543 1.4295 -0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3934 0.6056 -0.2686 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7082 2.1495 -0.0130 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2823 1.0605 0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3351 -1.6393 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6415 -2.1997 0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5532 2.4859 -0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5933 1.7140 0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1747 0.3133 -0.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3968 0.5591 1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0711 -1.3466 0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0315 -2.6729 0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8410 -1.6008 -1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 4 7 1 0 7 8 1 0 1 9 1 0 1 6 2 0 6 5 1 0 5 4 2 0 4 3 1 0 3 2 2 0 1 2 1 0 2 10 1 0 5 11 1 0 8 12 1 0 8 13 1 0 8 14 1 0 9 15 1 0 9 16 1 0 9 17 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. > 2014-06-10 > R38676 > B3LYP/6-31G* > 1.5829 debye > -741.145592745 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 64.4332 2.2435 82.7773 0.0103 102.5602 0.0023 140.8995 0.0474 169.5769 2.2177 295.9428 2.1975 320.2180 1.3130 363.8278 2.9496 422.2052 13.0182 434.5806 2.0385 508.4659 0.7375 635.8100 0.9128 665.5524 2.5622 717.9413 1.7979 769.8780 0.0687 858.1937 4.7483 905.1555 5.8882 953.6544 0.0000 996.6738 4.7583 999.8878 1.1053 1018.1794 1.2291 1047.2395 36.9473 1075.1911 5.1664 1149.4792 116.7365 1247.7616 6.1889 1286.0594 15.2073 1333.0005 27.1443 1361.7151 58.9329 1387.9216 4.9450 1442.1826 0.1065 1488.2358 7.9118 1501.5002 5.1189 1505.8909 5.8629 1509.5091 56.7234 1518.2138 36.8544 1570.5479 34.1333 1624.0842 1.2824 3055.0199 22.7529 3082.1267 15.9759 3113.7467 12.3046 3135.8622 13.3367 3173.5544 24.8032 3173.9065 16.0626 3178.5115 12.3261 3179.1543 4.1502 > 4.18226 GHz 0.79836 GHz 0.67606 GHz > Gaussian 09, Revision D.01 > Sonia Dermer $$$$