Acetic acid, 2-mercapto- NIST 06201314153D 1 1.00000 -627.25658 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 9 8 0 0 0 0 0 0 0 0999 V2000 2.1344 1.6291 0.0428 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 0.5046 -0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2793 0.5283 -0.5354 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1248 -0.8279 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9654 -0.8173 0.1563 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0464 1.3863 0.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8350 -1.1312 1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7400 -1.5835 -0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1356 -0.7176 -1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 1 6 1 0 4 7 1 0 4 8 1 0 5 9 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. > 2013-06-20 > 68-11-1 > Acetic acid, 2-mercapto- Acetic acid, mercapto- 2-Mercaptoacetic acid 2-Mercaptoethanoic acid > B3LYP/6-31G* > 3.1372 debye > -627.256579103 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 76.7603 13.6385 238.3939 6.5543 306.1382 38.6426 417.4031 3.0897 527.9284 15.7176 624.5482 6.7464 674.4297 68.9075 750.5978 16.7721 805.7967 1.9377 870.0334 12.1601 1021.1899 18.0005 1196.3009 12.3159 1240.3490 4.4233 1290.1265 9.6985 1379.7409 418.7726 1468.1120 9.8536 1877.4362 270.3269 2680.6871 10.2421 3094.7589 3.0145 3165.9583 0.7890 3583.0450 136.2080 > 9.47181 GHz 2.35736 GHz 1.96251 GHz > Gaussian 09, Revision D.01 > Michael Liou $$$$