Ethanone, 2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]- NIST 11121313213D 1 1.00000 -1019.63921 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 20 20 0 0 0 0 0 0 0 0999 V2000 6.3726 1.9075 -0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8837 0.6396 -0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9948 2.1036 -0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1214 1.0437 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6304 -0.2281 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0197 -0.4217 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7761 -1.4144 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3757 0.4248 -0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7256 -0.6494 0.4209 F 0 0 0 0 0 0 0 0 0 0 0 0 9.0244 1.4981 0.1896 F 0 0 0 0 0 0 0 0 0 0 0 0 8.8545 0.2286 -1.5642 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2328 -1.2504 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2200 -2.5093 0.4100 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6148 -2.3963 0.3382 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8140 -0.3157 0.9472 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8563 -0.8454 -1.1704 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0531 2.7340 -0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5984 3.0873 -0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0531 1.2146 -0.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3998 -1.4071 0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 5 7 1 0 7 12 1 0 7 13 2 0 8 9 1 0 8 10 1 0 8 11 1 0 12 14 1 0 12 15 1 0 12 16 1 0 1 2 1 0 2 6 2 0 6 5 1 0 5 4 2 0 4 3 1 0 1 3 2 0 1 17 1 0 3 18 1 0 4 19 1 0 6 20 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. > 2013-11-12 > 721-37-9 > Ethanone, 2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]- Acetophenone, 2,2,2-trifluoro-3'-(trifluoromethyl)- 2,2,2-Trifluoro-1-[3-(trifluoromethyl)phenyl]ethanone 2,2,2-Trifluoro-3'-(trifluoromethyl)acetophenone > B3LYP/6-31G* > 3.3414 debye > -1019.63920734 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 21.2471 0.2982 25.8592 0.0453 61.3136 0.9341 106.8362 0.7910 125.8626 0.4621 148.7800 1.1337 160.3819 0.7110 241.3367 2.1252 253.5044 0.6035 296.5037 4.8955 322.3352 0.5310 354.9685 5.1949 390.3190 1.7063 417.2691 5.7519 433.1576 0.2478 485.4491 3.0268 487.9240 0.4791 519.5803 4.5907 574.1046 2.5172 610.5890 7.2137 615.7910 0.9661 661.7462 4.4540 684.2471 74.8617 703.4849 16.5605 742.8401 3.4365 765.4108 28.1947 807.6516 12.2258 828.5657 5.6958 945.0920 5.6202 967.5631 6.1348 995.4199 0.7249 997.0453 39.5352 1019.6101 2.5642 1100.7937 63.9959 1136.0657 12.7984 1184.6291 196.7195 1191.5167 402.6429 1194.4715 362.5522 1216.6010 86.5375 1224.1040 36.2383 1247.0584 290.9110 1330.5143 60.1952 1345.6164 74.2695 1364.6874 124.9087 1377.1044 2.8404 1489.6811 0.6353 1535.0620 1.8647 1646.4349 1.7767 1665.5148 56.8726 1804.7938 169.5513 3208.7444 4.3372 3225.9298 4.1386 3242.6737 2.6813 3249.0624 1.3500 > 1.23747 GHz 0.24811 GHz 0.22312 GHz > Gaussian 09, Revision D.01 > Katherine Hafner $$$$