Benzoic acid, 4-(trifluoromethyl)-, 4-chlorophenyl ester NIST 07281416433D 1 1.00000 -1448.49666 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 29 0 0 0 0 0 0 0 1 V2000 6.2448 1.9000 -0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9493 0.6962 -0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8565 1.9014 -0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2665 -0.5091 -0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4557 0.7060 -0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1674 0.6960 -0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8794 -0.5079 -0.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6825 0.6253 -0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9246 1.7079 0.5075 F 0 0 0 0 0 0 0 0 0 0 0 0 8.9882 0.8770 -1.4993 F 0 0 0 0 0 0 0 0 0 0 0 0 8.9494 -0.4526 0.2193 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9601 2.6356 -0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0453 3.4243 -1.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5350 1.5589 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6755 3.0059 -0.9043 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3129 3.1236 -1.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1756 1.2603 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1192 1.8702 -0.5523 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0536 -0.3977 -0.7788 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7381 2.0460 -0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7811 2.8299 -0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3055 2.8316 -0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8190 -1.4406 -0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 -1.4316 -0.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3886 4.2606 -2.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2599 0.9566 0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0479 3.7205 -1.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1615 0.4230 0.6580 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 6 8 1 0 8 18 1 0 8 19 2 0 12 15 1 0 18 20 1 0 1 2 1 0 2 4 2 0 4 7 1 0 7 6 2 0 6 3 1 0 1 3 2 0 12 13 1 0 13 16 2 0 16 20 1 0 20 17 2 0 17 14 1 0 12 14 2 0 1 21 1 0 3 22 1 0 4 23 1 0 7 24 1 0 13 25 1 0 14 26 1 0 16 27 1 0 17 28 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. > 2014-07-28 > U307734 > Benzoic acid, 4-(trifluoromethyl)-, 4-chlorophenyl ester > B3LYP/6-31G* > 1.1572 debye > -1448.49666480 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 16.0395 0.0587 21.2366 0.0787 24.5548 0.2625 43.2891 0.0566 70.8167 0.3008 75.8328 1.9364 113.9101 0.6214 162.9869 1.0577 173.8371 1.9571 198.3871 0.7914 249.5881 0.5644 280.4341 2.3439 326.0904 2.9924 349.1635 7.2930 367.2201 3.6756 400.4534 2.9490 413.3423 11.2658 416.7403 0.0249 424.5452 0.2324 454.9790 2.1402 487.9298 0.9198 504.5219 16.8255 521.0634 8.2296 576.3880 0.3097 592.0375 3.8685 641.0907 2.9799 647.1922 0.1042 662.4849 13.1108 695.7705 1.7925 705.3109 23.9003 712.5413 1.0244 775.0625 12.7901 781.2425 14.5225 822.6223 9.5724 825.8045 14.4355 846.4591 10.4623 864.8902 3.2991 879.3524 16.9770 881.0307 38.6863 952.2296 0.5739 956.0399 0.1799 983.5061 0.2480 997.0594 0.0831 1032.6409 92.5225 1034.7998 58.0005 1089.5529 46.4815 1098.8678 373.5590 1112.1128 6.9782 1136.1366 6.8020 1140.4727 23.6458 1190.9233 248.6267 1199.7720 32.4498 1213.8712 58.3751 1217.1944 161.8713 1243.1712 457.8093 1284.9471 712.0416 1329.8181 5.4023 1340.5474 160.9449 1343.8376 2.6633 1344.4609 120.8426 1367.7452 2.3189 1449.5447 6.0273 1452.3224 34.7245 1535.9029 173.1448 1558.2608 5.3038 1633.0409 5.5335 1639.5566 1.3406 1651.0935 1.6988 1675.7667 0.4396 1816.1191 195.5299 3216.5950 3.7734 3222.1520 1.3427 3223.1437 1.6316 3225.7217 2.2026 3231.4247 2.0984 3236.5541 2.3271 3242.7947 1.3469 3257.6615 0.8380 > 1.40086 GHz 0.08589 GHz 0.08298 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$