NIST 06191411313D 1 1.00000 -116.65327 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 -0.0054 1.2133 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2017 1.2131 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6621 1.2133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0585 2.2357 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0587 0.7024 0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0587 0.7021 -0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0715 1.2134 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 1 7 1 0 M ISO 3 4 2 5 2 6 2 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 > 13025-73-5 > B3LYP/6-31G* > 0.6865 debye > -116.653270407 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 346.5992 2.8090 346.6139 2.8074 600.5052 50.1084 600.5182 50.1079 951.3820 0.8759 1075.3305 1.7780 1075.3715 1.7801 1445.6284 0.6461 1508.5319 6.3304 1508.5616 6.3261 2248.4989 2.7887 3043.2557 20.1935 3105.2807 12.1529 3105.3333 12.1480 3495.9829 51.1164 > 159.92710 GHz 8.52529 GHz 8.52528 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$