NIST 08031215013D 1 1.00000 -2921.30189 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 21 21 0 0 0 0 0 0 0 0999 V2000 5.9023 1.9518 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3422 0.6790 0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9277 2.0961 -0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8165 -0.4675 -0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8389 -0.3096 -1.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2906 -1.8419 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3981 0.9613 -1.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5776 -2.4315 1.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6577 -2.8021 0.9751 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.2095 -3.7203 1.9249 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3249 2.8292 0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1098 0.5747 1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5861 3.0861 -1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4166 -1.1900 -1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2066 -2.5524 -0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3576 -1.7892 0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6406 1.0648 -2.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5038 -1.6875 2.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6611 -4.1203 2.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2441 -3.5243 2.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2256 -4.4840 1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 4 6 1 0 6 8 1 0 8 9 1 0 8 10 1 0 1 2 1 0 2 4 2 0 4 5 1 0 5 7 2 0 7 3 1 0 1 3 2 0 1 11 1 0 2 12 1 0 3 13 1 0 5 14 1 0 6 15 1 0 6 16 1 0 7 17 1 0 8 18 1 0 10 19 1 0 10 20 1 0 10 21 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 > 2114-39-8 > B3LYP/6-31G* > 2.0627 debye > -2921.30188938 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 31.9319 0.2608 68.2925 0.7128 91.7046 0.1733 190.6470 0.2710 246.9893 0.5008 274.1046 0.9666 328.0578 0.9929 352.8533 2.0681 371.1107 1.4965 418.3123 0.0982 504.4479 3.5002 536.1932 24.9805 605.6973 3.7836 636.7214 0.0874 713.3631 27.2951 762.0948 19.7025 830.1370 1.1689 854.8033 0.1320 899.8967 3.5201 911.5022 2.2528 930.0161 2.8193 961.1180 0.0906 992.1780 0.0804 1018.0912 5.1472 1019.2525 1.4417 1059.5406 2.4572 1103.1566 0.1369 1104.8257 9.4837 1138.9345 9.6959 1183.3493 20.7703 1192.9484 0.0868 1215.0130 0.3519 1234.7349 0.2147 1285.9891 33.2168 1328.7072 5.2902 1362.4817 0.7982 1370.9716 2.3114 1399.3828 0.6158 1439.8567 3.5365 1501.9411 4.6488 1502.9550 4.1661 1516.5186 8.1726 1525.4924 2.0457 1547.6642 9.2645 1645.0735 0.9900 1666.3270 2.5493 3026.8881 17.6168 3046.6276 32.3945 3087.8383 6.6775 3113.5210 5.3852 3128.4228 16.5999 3149.2541 16.8083 3167.6531 11.6499 3182.8753 0.2242 3192.8234 20.6560 3202.6169 36.0149 3210.8460 13.0079 > 1.78960 GHz 0.53129 GHz 0.44809 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$