NIST 07061515523D 1 1.00000 -2648.42393 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 4 3 0 0 0 0 0 0 0 0999 V2000 1.0316 -0.0983 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1746 -0.0983 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8230 -0.0983 0.0050 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.2405 -0.0983 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 3 0 0 0 0 2 4 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. > 2015-07-06 > 593-61-3 > B3LYP/6-31G* > 0.2560 debye > -2648.42393051 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 382.9741 7.4560 382.9741 7.4560 600.4476 1.7764 704.0093 39.7619 704.0093 39.7619 2203.2506 20.8502 3500.2476 86.2160 > 0.0000000 GHz 3.9947974 GHz 3.9947974 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$