Benzoic acid, 4-bromo-, [1,1'-biphenyl]-4-yl ester NIST 07271400393D 1 1.00000 -3454.02738 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 35 37 0 0 0 0 0 0 0 0999 V2000 3.2476 -3.3122 1.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5134 -4.6526 1.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9824 -2.9117 0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5015 -5.5934 1.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9793 -3.8721 0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7706 -1.4614 0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2361 -5.2167 0.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8566 -7.4346 1.7517 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.6201 -0.6091 0.7513 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4867 -1.2120 0.2170 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5805 6.4810 -1.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2099 6.3179 -1.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4282 5.3775 -1.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6924 5.0636 -1.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9099 4.1231 -1.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0705 0.0865 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1593 0.4768 0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7857 0.9307 -0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6771 1.7285 0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2549 2.1803 -1.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9807 2.6073 -0.7282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5328 3.9433 -1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0146 -2.5583 1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4901 -4.9671 1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.5664 0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4651 -5.9649 0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9842 7.4587 -1.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5414 7.1715 -1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4959 5.4908 -1.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3720 4.9543 -0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5756 3.2661 -1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6936 -0.1990 1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 0.6185 -1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6233 2.0378 0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8014 2.8274 -1.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 23 1 0 0 0 0 2 4 2 0 0 0 0 2 24 1 0 0 0 0 3 6 1 0 0 0 0 4 8 1 0 0 0 0 4 7 1 0 0 0 0 5 3 1 0 0 0 0 5 25 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 5 2 0 0 0 0 7 26 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 27 1 0 0 0 0 12 14 2 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 22 1 0 0 0 0 14 30 1 0 0 0 0 15 13 1 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 20 18 1 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 20 2 0 0 0 0 22 15 2 0 0 0 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. > 2014-07-27 > U354623 > Benzoic acid, 4-bromo-, [1,1'-biphenyl]-4-yl ester > B3LYP/6-31G* > 1.5690 debye > -3454.02738183 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 15.8783 0.0637 20.8947 0.0574 34.1556 0.0784 61.1514 0.0222 72.9968 0.1476 77.8112 1.0119 89.5462 0.8651 106.8084 0.0705 139.6146 1.5109 187.8849 1.2423 223.8248 1.4504 265.3304 1.0804 271.8150 0.1542 292.0893 0.7713 337.8276 11.9400 395.7921 1.9243 405.3141 4.6902 417.4574 0.1584 424.0058 0.0445 427.1083 0.5562 428.4455 6.8953 487.8211 4.0471 504.2557 11.9381 520.5908 7.5322 564.8955 3.0370 604.0290 2.5851 632.8855 0.1220 642.8341 2.6097 651.4890 0.8530 695.6025 14.2701 710.7300 2.0520 713.8635 18.0700 724.4605 5.4156 747.9176 7.2742 763.2522 17.0729 778.9752 46.7012 831.5985 10.7185 837.4131 4.7859 849.4741 2.1084 856.2181 2.2449 860.4882 0.1681 869.4525 19.6145 883.9782 33.1740 929.3841 1.2941 961.6004 1.1316 962.9842 0.1922 969.5137 0.3884 988.2560 0.0363 995.7598 0.1055 1001.5102 0.0555 1016.9859 1.7432 1025.2339 109.7492 1028.2462 53.8790 1044.3712 0.2655 1070.1691 0.5572 1090.6761 13.0193 1101.0922 279.3144 1113.6165 3.6817 1138.9664 1.8879 1142.8947 6.4354 1193.5219 0.0543 1203.7982 133.4330 1207.8619 111.7991 1217.8346 10.1661 1245.7697 529.5637 1286.3076 698.4512 1313.5289 0.9943 1315.0593 26.5605 1333.9227 0.5625 1343.8362 8.5414 1349.7360 8.0690 1351.4419 6.2590 1370.5767 2.2411 1441.0084 25.8351 1450.7048 5.9496 1497.2370 2.5968 1531.7017 6.6172 1538.5105 100.9080 1562.7767 60.1534 1622.7530 3.6832 1626.2360 1.5644 1642.5413 1.9571 1646.4781 114.7314 1661.4308 11.2886 1665.4853 1.7307 1813.6791 205.8902 3180.9706 6.1929 3186.9181 1.8612 3196.0660 27.2382 3200.1988 6.1203 3202.2674 10.2673 3204.8868 25.2418 3211.6986 27.2926 3218.8123 6.7769 3222.3184 0.2334 3224.0327 1.2160 3235.0975 2.7630 3241.1444 1.1878 3247.3592 3.8627 > 1.39781 GHz 0.05348 GHz 0.05192 GHz > Gaussian 09, Revision D.01 > Sarah Pan $$$$