NIST 06191419133D 1 1.00000 -666.32399 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 11 11 0 0 0 0 0 0 0 0999 V2000 -0.0114 3.7742 0.2558 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0076 2.5455 0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2598 1.7755 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2493 1.7821 0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3479 0.4326 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3455 0.4397 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 -0.6693 -0.0590 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1721 2.3654 0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1579 2.3767 0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3073 -0.0756 -0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3081 -0.0636 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 5 2 0 5 7 1 0 7 6 1 0 6 4 2 0 2 4 1 0 3 8 1 0 4 9 1 0 5 10 1 0 6 11 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. > 2014-06-19 > 1003-41-4 > B3LYP/6-31G* > 3.6675 debye > -666.323988406 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 123.0970 6.3684 369.0739 0.3174 374.4617 0.0001 414.7414 4.5812 435.1439 10.5812 569.7569 0.3695 638.3625 18.8280 702.1607 39.1903 755.5900 0.0000 758.3603 0.3886 773.6758 1.0212 858.3494 68.5940 922.1385 0.0038 982.4265 0.0000 984.9255 0.0006 1154.6724 13.4536 1204.2203 22.6171 1280.1746 0.3408 1396.6008 0.0397 1406.3098 37.4101 1603.1786 0.1025 1640.7564 10.4930 1734.8087 354.5018 3195.5962 0.4802 3196.2400 0.0238 3213.4322 6.5758 3213.8912 0.3309 > 4.97977 GHz 1.88305 GHz 1.36637 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$