NIST 06091422193D 1 1.00000 -686.97553 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 -2.4594 -2.0231 0.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1065 -2.3395 0.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3076 -1.4667 0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1219 -0.6248 -0.5398 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4371 -0.9688 -0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6673 0.3731 -1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4733 -0.2146 -2.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0901 1.1302 -4.0309 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3468 -2.5025 0.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7596 -3.1078 1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7678 -1.3623 0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2393 -0.4248 -0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4021 1.1844 -1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2742 0.7976 -1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2752 -1.0108 -2.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4170 -0.6328 -3.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1948 0.3609 -5.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 4 6 1 0 6 7 1 0 7 8 1 0 3 2 2 0 2 1 1 0 1 5 2 0 5 4 1 0 3 4 1 0 1 9 1 0 2 10 1 0 3 11 1 0 5 12 1 0 6 13 1 0 6 14 1 0 7 15 1 0 7 16 1 0 8 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. > 2014-06-09 > R239299 > B3LYP/6-31G* > 1.0297 debye > -686.975527739 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 62.2704 0.0777 71.0476 9.1576 88.6102 1.0362 148.1987 18.0400 229.3556 3.4441 329.9985 3.3581 356.3447 0.3263 624.9931 0.0098 627.4597 7.0925 671.0554 0.0253 691.5205 16.5464 732.4326 82.4217 773.8037 0.6073 788.2106 1.0941 809.9985 0.1955 866.0513 0.0406 868.9723 1.7284 885.8068 0.0176 990.3750 10.7496 1015.4446 4.9431 1078.8836 7.6623 1087.4605 0.8716 1098.2466 11.0665 1119.4984 34.8100 1172.8705 3.0734 1287.2032 45.6329 1297.7778 0.0029 1323.1040 61.0535 1327.1178 0.7890 1413.6831 11.0604 1443.4448 4.1032 1444.1251 0.5430 1511.1269 1.3752 1525.3414 22.8199 1549.1685 54.5753 1581.4242 0.5792 2690.5353 18.4316 3071.7115 11.6648 3088.2469 29.5525 3114.5614 3.6267 3146.5899 11.7999 3248.8619 2.3054 3258.5159 5.5213 3270.5244 7.3914 3278.1168 2.3136 > 6.30883 GHz 0.71942 GHz 0.68403 GHz > Gaussian 09, Revision D.01 > Sonia Dermer $$$$