Water NIST 07301310173D 1 1.00000 -76.40895 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 3 2 0 0 0 0 0 0 0 0999 V2000 -0.0211 -0.0020 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8345 0.4519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4769 -0.2730 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 2 3 1 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. > 2013-07-30 > 7732-18-5 > Water > B3LYP/6-31G* > 2.0962 debye > -76.4089547246 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 1713.5711 75.7263 3729.9547 1.6912 3851.5408 19.3003 > 786.82917 GHz 432.74827 GHz 279.19421 GHz > Gaussian 09, Revision D.01 > Jennifer Skerritt $$$$