NIST 08031215083D 1 1.00000 -3114.68159 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 32 31 0 0 0 0 0 0 0 0999 V2000 34.0732 19.9214 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8025 18.7444 -0.1636 O 0 0 0 0 0 0 0 0 0 0 0 0 33.0792 20.8304 -0.0628 O 0 0 0 0 0 0 0 0 0 0 0 0 35.5243 20.4083 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5141 19.3119 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8592 21.0469 -2.0644 Br 0 0 0 0 0 0 0 0 0 0 0 0 33.3107 22.2529 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9559 22.9388 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0671 24.4643 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7113 25.1746 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8112 26.7003 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4567 27.4129 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5655 28.9361 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6768 21.3012 0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 37.5395 19.6725 0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3624 19.0006 1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 36.3582 18.4405 -0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 33.7856 22.4750 1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 33.9754 22.5806 -0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 31.4975 22.6692 -1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 31.3009 22.5414 0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 32.5348 24.7231 1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 32.7407 24.8479 -0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 30.2436 24.9160 -1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 30.0376 24.7894 0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 31.2816 26.9584 1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 31.4846 27.0851 -0.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 28.9863 27.1553 -0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 28.7843 27.0292 0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 28.5829 29.4153 0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 30.0023 29.2257 1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 30.2025 29.3534 -0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 1 4 1 0 3 7 1 0 4 5 1 0 4 6 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 4 14 1 0 5 15 1 0 5 16 1 0 5 17 1 0 7 18 1 0 7 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 10 24 1 0 10 25 1 0 11 26 1 0 11 27 1 0 12 28 1 0 12 29 1 0 13 30 1 0 13 31 1 0 13 32 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 > 38674-99-6 > B3LYP/6-31G* > 3.9295 debye > -3114.68159319 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 12.3021 0.1944 23.1550 0.1604 39.5029 0.6681 57.2589 1.1240 85.7552 1.1631 91.2668 0.7602 108.8320 0.3398 132.6721 0.1468 147.0478 0.8274 156.7715 1.7738 184.4452 1.9062 186.5086 0.3980 248.4959 0.5700 253.9500 0.0345 254.5088 0.0758 279.4296 1.0945 301.0070 5.5838 368.2940 2.0545 434.5031 2.6971 462.0117 8.1709 502.5250 14.7643 575.0196 20.9047 635.8253 9.1185 738.8195 4.4179 751.1047 2.1416 752.2019 1.3043 789.5223 0.7276 810.2128 1.0584 856.5437 0.3820 906.8828 1.7123 945.0401 0.0496 995.9971 10.1507 1009.2420 0.8172 1033.5646 0.6747 1036.7724 6.3534 1061.1759 0.5044 1062.1746 38.6010 1072.6178 2.6642 1086.4958 3.0735 1102.2123 1.5933 1117.2381 28.7381 1150.7414 27.7037 1188.0631 171.7127 1200.1699 8.6923 1236.7531 5.5018 1254.5381 196.3112 1262.9141 91.5696 1285.3200 0.9143 1318.9225 0.2006 1328.7353 0.1848 1338.7914 0.3271 1350.1450 0.5230 1353.9283 0.0705 1374.6359 5.2731 1390.8214 100.9608 1413.9941 0.6972 1425.2174 0.8484 1441.8285 7.4171 1443.2727 1.0216 1443.6365 5.6767 1513.1540 5.9337 1514.7689 0.2598 1515.4520 3.2922 1515.4866 4.9830 1521.0209 0.2816 1527.5921 1.3420 1531.2392 5.9438 1535.8872 0.7877 1542.8529 3.7457 1548.7233 1.5984 1835.4715 308.7474 3012.4686 1.1955 3015.2490 2.5058 3022.2115 7.2035 3029.7748 81.1295 3034.5567 5.6076 3035.0400 21.2130 3041.7447 1.2461 3042.3149 41.2657 3053.6928 41.3092 3057.5351 0.5556 3065.1518 11.6778 3073.0044 69.3888 3091.0736 24.7608 3106.5956 65.1870 3112.5010 43.3977 3115.9820 41.2164 3136.7536 8.6615 3144.1753 6.9811 3178.3789 5.3531 > 1.20024 GHz 0.14897 GHz 0.13783 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$