NIST 08101209293D 1 1.00000 -2957.93888 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 14 14 0 0 0 0 0 0 0 0999 V2000 6.3214 1.8742 -0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8141 0.6229 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9375 2.0480 -0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9933 -0.4776 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1569 0.4220 -0.3189 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6084 -0.2632 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5630 -1.6898 0.3171 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0800 0.9865 -0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2205 3.7637 -1.1605 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.0085 2.6833 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9363 -1.0882 0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0047 -2.5094 0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5286 -1.8017 0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0059 1.1299 -0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 3 9 1 0 4 7 1 0 1 2 1 0 2 4 2 0 4 6 1 0 6 8 2 0 8 3 1 0 1 3 2 0 1 10 1 0 6 11 1 0 7 12 1 0 7 13 1 0 8 14 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. > 2012-08-10 > 367-24-8 > B3LYP/6-31G* > 3.0246 debye > -2957.93887938 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 112.4897 1.5416 197.2465 0.1377 218.9230 0.2506 278.9325 1.5751 303.8350 22.2055 305.1452 9.1221 342.4659 4.9536 451.7662 11.3929 461.3347 0.3369 563.5200 43.6666 580.3705 42.1201 611.8609 281.4786 643.3214 24.7320 695.9083 11.9855 801.0896 10.8756 819.6441 32.8494 881.4777 20.7569 888.1495 57.9303 942.6836 0.0444 1083.2364 10.6918 1096.7444 2.9362 1182.3191 13.5749 1246.3437 50.9386 1285.1843 3.2305 1339.4350 74.5237 1377.8744 7.3631 1464.2622 13.6559 1549.8244 226.4169 1638.7627 24.4498 1655.8201 4.7712 1692.5690 89.5074 3190.0763 12.0152 3227.7416 2.4180 3242.7391 0.4173 3561.4898 29.3729 3663.9497 18.9163 > 3.04265 GHz 0.54468 GHz 0.46217 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$