NIST 06241407053D 1 1.00000 -2881.98543 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 6.1992 1.5529 -1.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6385 0.3424 -0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9351 2.0257 -0.8083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1129 1.3104 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3210 3.6878 -1.5336 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.5717 0.1021 0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8367 -0.4041 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3070 -1.7369 0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9170 -2.9219 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8313 2.1231 -1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6280 -0.0237 -0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1329 1.6932 0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9312 -0.4537 1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3975 -1.7188 0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8864 -1.8924 1.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2720 -3.8682 0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8292 -2.9871 -0.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3499 -2.8135 -1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 3 5 1 0 7 8 1 0 8 9 1 0 1 2 1 0 2 7 2 0 7 6 1 0 6 4 2 0 4 3 1 0 1 3 2 0 1 10 1 0 2 11 1 0 4 12 1 0 6 13 1 0 8 14 1 0 8 15 1 0 9 16 1 0 9 17 1 0 9 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. > 2014-06-24 > 1585-07-5 > B3LYP/6-31G* > 2.2341 debye > -2881.98542771 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 40.4214 0.0006 78.2173 0.0326 192.5369 0.0023 195.5437 0.0995 246.8244 0.0029 287.1919 2.1350 376.0335 0.0183 380.7212 0.9592 422.0833 0.0013 533.0574 12.0244 603.1858 9.2671 648.7409 0.1072 739.1012 1.4589 788.2736 8.6650 798.9569 0.7894 845.5687 32.8635 850.2693 0.1916 971.3661 0.0056 973.9976 0.1942 979.4156 4.6477 1027.6509 34.8305 1078.5471 1.2041 1091.8789 1.8567 1095.7793 36.8729 1148.1273 3.9604 1215.2523 0.4076 1232.4742 2.4105 1285.3240 0.0134 1337.4005 0.0687 1359.3848 0.0078 1373.6761 4.9616 1436.6517 1.2526 1450.7107 7.1701 1518.1587 1.0250 1525.7096 7.7302 1536.9276 20.2108 1540.3329 32.9927 1628.2624 0.2820 1651.5677 5.1213 3045.7288 30.0806 3049.1870 34.3448 3079.8599 8.9904 3119.1847 46.2317 3122.7100 33.4028 3181.6049 15.6247 3182.2528 12.0731 3222.9644 7.2652 3223.9044 0.2441 > 4.33530 GHz 0.44558 GHz 0.42084 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$