NIST 07181217283D 1 1.00000 -5179.77500 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 1.0462 -0.0856 -0.0613 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.0295 1.4491 0.9959 I 0 0 0 0 0 0 0 0 0 0 0 0 0.0988 -1.4406 -0.9940 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.9444 -0.0873 -0.0621 Br 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 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2012-07-18 > 13709-72-3 > B3LYP/GENECP > 0.3702 debye > -5179.77500044 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 133.9650 0.0214 140.4154 0.0372 247.6990 0.8798 368.0097 0.3773 722.4459 311.4026 814.3385 289.6781 > 1.18619 GHz 0.74417 GHz 0.45729 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$