NIST 06181211503D 1 1.00000 -575.41234 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 7 6 0 0 0 0 0 0 0 0999 V2000 1.1148 0.0204 0.0449 B 0 0 0 0 0 0 0 0 0 0 0 0 0.4034 -0.1564 1.1926 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3939 0.1921 -1.0973 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9759 0.0124 0.1346 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9481 -0.2768 1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9257 0.3162 -1.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2495 0.1983 -1.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 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. > 2012-06-18 > 13775-36-5 > B3LYP/6-31G* > 1.6688 debye > -575.412339563 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 122.3121 19.8329 309.9376 19.7219 398.4694 1.9823 431.9429 20.2555 511.6994 244.4678 565.9107 2.0593 630.1068 7.9147 821.4652 2.9296 1007.6445 201.9172 1020.2106 133.0060 1261.8065 571.0874 1471.3474 205.1507 2692.1860 18.5515 3814.5810 69.4737 3833.9480 48.5882 > 9.65724 GHz 4.47319 GHz 3.05714 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$