NIST 06201412383D 1 1.00000 -706.84744 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 16 16 0 0 0 0 0 0 0 0999 V2000 -0.9941 -1.0856 -2.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3443 -0.5414 -2.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3034 0.7885 -2.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0332 1.2386 -2.3876 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2060 0.1750 -2.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2896 1.8844 -3.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6661 1.3856 -3.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3464 0.3392 -1.7313 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0057 -1.7536 -1.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5015 -1.6434 -3.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2008 -1.1309 -3.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3763 2.4662 -2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8734 2.5781 -3.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3463 2.2298 -3.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6017 0.8360 -4.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1110 0.7218 -2.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 3 6 1 0 6 7 1 0 5 8 2 0 5 4 1 0 4 3 1 0 3 2 2 0 2 1 1 0 5 1 1 0 1 9 1 0 1 10 1 0 2 11 1 0 6 12 1 0 6 13 1 0 7 14 1 0 7 15 1 0 7 16 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. > 2014-06-20 > R422481 > B3LYP/6-31G* > 4.7565 debye > -706.847437264 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 61.6418 0.6086 145.1554 0.4138 166.4092 0.3476 199.2761 3.7265 265.4555 3.6492 297.1866 1.5108 426.9655 5.0702 476.9099 0.2269 548.7692 6.5163 578.4391 0.3165 646.4325 0.2178 753.9485 14.9447 814.5409 10.4059 847.2977 26.2807 927.3390 24.2981 942.5348 1.5279 995.2335 17.4070 1009.8859 25.9203 1093.9619 4.8455 1130.1908 0.0122 1145.8534 254.4468 1157.0205 0.4441 1161.8316 62.4860 1229.0756 292.4813 1286.9702 1.8713 1296.9954 0.0183 1359.1955 121.8703 1412.9807 8.7482 1442.5302 4.2975 1466.3505 8.9792 1509.0327 3.4752 1528.6206 7.4376 1538.1599 5.1498 1746.1831 26.6495 3038.5333 13.8246 3054.2345 4.7683 3059.6389 21.1594 3064.1021 7.7404 3079.4949 1.2436 3126.0648 29.0424 3135.0840 24.8865 3270.3480 3.0638 > 5.30910 GHz 0.88734 GHz 0.77113 GHz > Gaussian 09, Revision D.01 > Sejal Aggarwal $$$$