NIST 07061517433D 1 1.00000 -855.46685 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 6.8677 1.5982 -0.3067 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0472 2.1205 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7688 0.3776 0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1756 1.1608 0.8032 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4058 3.3610 -0.6510 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9088 -0.0243 0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4894 -0.3566 0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3882 0.2128 -0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3320 -1.6215 0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1696 -0.4609 -0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1140 -2.2926 0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0248 -1.7158 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7517 3.7107 -1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3731 3.4747 -0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0936 -0.9251 1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5056 1.1880 -0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1670 -2.0894 1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3296 -0.0019 -0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0150 -3.2701 1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0746 -2.2408 0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 2 1 2 0 0 0 0 3 7 1 0 0 0 0 3 6 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 4 1 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 11 9 1 0 0 0 0 11 19 1 0 0 0 0 12 11 2 0 0 0 0 12 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. > 2015-07-06 > 2010-06-2 > B3LYP/6-31G* > 1.8126 debye > -855.466851514 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 15.2205 0.1676 92.1946 2.5033 137.3375 0.7601 238.5704 7.6671 260.9628 4.8203 290.6931 34.1211 305.1644 3.4434 344.0154 0.0443 412.9098 0.0756 448.5195 1.9634 487.3561 6.2393 540.8459 136.1260 579.8562 0.7918 634.7212 1.7882 646.1977 212.7869 667.6004 27.1627 679.7357 10.8024 685.0118 13.5466 688.7332 27.4429 716.5976 68.5109 793.2691 10.3489 844.8979 19.8821 855.7759 0.0192 919.8032 2.1314 928.7596 2.2103 968.4263 0.3167 998.6130 0.4344 1017.9292 0.0237 1051.0862 14.2912 1067.6171 15.3236 1110.8687 6.6219 1155.9178 2.7369 1192.5761 0.0584 1216.4389 2.6197 1234.8586 7.0848 1319.4805 29.3509 1333.0318 42.8856 1366.9106 29.3243 1375.8767 45.0449 1491.8866 9.8104 1533.8550 16.8408 1572.3670 3.2386 1603.1989 145.6071 1639.5158 1.1287 1664.1136 6.2255 1677.1901 210.7980 3179.8756 2.9598 3187.8454 7.7767 3198.5995 36.1657 3208.5991 28.3775 3231.2322 3.5486 3285.7980 3.1974 3552.7649 37.1731 3659.6807 24.5910 > 2.32743 GHz 0.44950 GHz 0.37693 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$