NIST 08031215013D 1 1.00000 -2801.12108 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 9 9 0 0 0 0 0 0 0 0999 V2000 -8.8919 -2.3926 -1.6990 Br 0 0 0 0 0 0 0 0 0 0 0 0 -7.2190 -1.7315 -1.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9882 -0.5731 -0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0039 -2.2682 -1.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6372 -0.4964 -0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0237 -1.5176 -0.8576 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7324 0.0927 0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6890 -3.1266 -2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9806 0.1897 0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 5 3 2 0 3 2 1 0 2 4 2 0 4 6 1 0 5 6 1 0 3 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. > 2012-08-03 > 22037-28-1 > B3LYP/6-31G* > 1.0951 debye > -2801.12108107 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 230.8384 0.4233 248.5580 0.4958 358.8808 0.6663 613.6459 17.2598 626.2625 0.2019 727.4568 8.4263 787.7015 46.2351 856.1422 4.3253 882.9577 28.1584 928.5240 34.4625 1049.6495 18.6643 1100.3370 16.0994 1197.1349 9.2231 1220.4315 37.8517 1263.5463 1.2978 1408.3997 8.8019 1534.5788 7.9146 1607.4882 14.0744 3284.9366 0.3619 3308.6105 0.8551 3318.4557 0.7636 > 9.31081 GHz 1.25534 GHz 1.10620 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$