NIST 08031215093D 1 1.00000 -3179.70691 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 18 18 0 0 0 0 0 0 0 0999 V2000 6.3552 1.7828 -0.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8704 0.5988 -0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9791 1.9745 -0.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0044 -0.3875 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3599 0.4149 -0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6270 -0.1892 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0988 0.9903 -0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6201 1.1914 -0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7096 -0.8904 -0.2694 F 0 0 0 0 0 0 0 0 0 0 0 0 8.8393 0.9350 0.9023 F 0 0 0 0 0 0 0 0 0 0 0 0 9.0193 1.0270 -1.2602 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9385 2.3172 0.9324 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.0303 2.5442 -1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5802 2.8971 -1.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4058 -1.3082 0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9555 -0.9596 0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3178 1.7336 -1.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0635 0.2590 -0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 5 9 1 0 5 10 1 0 5 11 1 0 7 8 1 0 8 12 1 0 1 2 1 0 2 4 2 0 4 6 1 0 6 7 2 0 7 3 1 0 1 3 2 0 1 13 1 0 3 14 1 0 4 15 1 0 6 16 1 0 8 17 1 0 8 18 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 > 402-49-3 > B3LYP/6-31G* > 2.2853 debye > -3179.70691341 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 15.9840 0.5362 19.2126 0.6311 51.0099 0.5935 120.6144 1.1505 178.7292 0.2541 223.7223 0.0951 321.3618 2.1001 330.5252 7.7005 388.1676 9.9354 407.8205 1.5938 415.4266 0.2863 490.0917 2.7831 574.1727 1.1796 577.4317 6.2838 613.0840 10.8063 627.2862 37.1843 652.0631 1.1028 746.7961 12.7211 759.9248 6.9747 838.2712 12.5139 854.3819 0.0493 861.5009 29.6763 881.4513 2.3067 969.0966 0.7953 970.2759 0.6328 1036.8179 25.4329 1092.1283 106.1018 1124.7833 28.1552 1162.0275 11.3534 1188.0829 250.9303 1213.5370 155.1701 1220.6249 5.0692 1240.8572 7.5567 1258.1978 62.1982 1343.8108 370.7714 1352.7315 4.0524 1367.6498 1.0360 1462.8780 23.2720 1514.7679 1.9750 1565.7002 1.2950 1636.7580 1.4244 1676.9518 9.2588 3132.0712 8.8536 3194.5038 4.8268 3196.1846 5.4591 3199.1439 4.7605 3224.2913 4.6313 3226.3254 2.4873 > 2.05563 GHz 0.23084 GHz 0.22738 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$