Methanone, (2-fluorophenyl)-2-pyridinyl- NIST 11121313213D 1 1.00000 -691.89959 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 23 24 0 0 0 0 0 0 0 0999 V2000 6.0631 2.1420 -0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6248 0.9511 0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8321 2.1077 -0.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9981 -0.2852 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7845 1.0192 0.8992 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7422 -0.2861 -0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5394 -1.5930 0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1665 0.8922 -1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0083 -1.8988 0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7816 -2.4427 0.9682 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5493 -2.9395 1.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8975 -3.2475 0.9965 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6435 -2.5213 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0046 -1.5136 -0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7173 -1.1960 -0.5045 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5914 3.0722 -0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3889 3.0337 -1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2353 -1.2385 -0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2028 0.8661 -1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9098 -3.4796 1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3568 -4.0404 1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6972 -2.7283 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5545 -0.9350 -1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 4 7 1 0 7 9 1 0 7 10 2 0 1 2 1 0 2 4 2 0 4 6 1 0 6 8 2 0 8 3 1 0 1 3 2 0 13 12 1 0 12 11 2 0 11 9 1 0 9 15 2 0 15 14 1 0 13 14 2 0 1 16 1 0 3 17 1 0 6 18 1 0 8 19 1 0 11 20 1 0 12 21 1 0 13 22 1 0 14 23 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 > 6238-65-9 > Methanone, (2-fluorophenyl)-2-pyridinyl- Ketone, o-fluorophenyl 2-pyridyl > B3LYP/6-31G* > 1.9660 debye > -691.899594530 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 39.6448 5.2538 58.1675 0.9724 88.7962 0.9521 129.5740 1.4817 184.6995 1.5226 198.8574 2.3411 262.8551 6.0732 285.7856 0.1887 351.9420 1.2257 403.7781 2.5649 426.1365 5.5451 451.5565 0.4355 488.1420 0.9984 526.5924 3.9424 549.4139 14.0164 596.3526 0.2131 629.6916 14.1895 653.4417 27.8584 690.9242 11.5399 736.0022 8.2832 750.6052 10.0566 763.2997 42.9755 778.9862 26.2197 833.6608 2.9680 850.1430 14.4720 876.3873 0.7888 925.7993 1.0804 952.3856 50.1559 963.2167 40.8509 983.5752 0.4161 984.7721 4.5140 1014.1291 8.4250 1015.5250 1.5714 1065.6020 0.3849 1073.5061 2.5655 1122.6735 13.0086 1130.6375 15.8071 1181.1486 3.4925 1183.9386 8.4149 1197.2516 1.6215 1265.5820 33.1747 1286.1696 35.8489 1316.0532 80.5877 1327.6193 27.5049 1346.5963 139.6581 1358.3744 1.2015 1477.5000 7.0351 1499.3274 71.2087 1513.8728 1.5737 1532.2222 45.5774 1629.2375 15.3368 1636.2745 17.6000 1639.1757 12.2952 1665.1929 86.4508 1750.2181 147.8519 3176.2186 18.8153 3195.1283 2.9998 3198.2125 11.4021 3209.0596 13.4852 3215.7767 22.0549 3221.6283 9.9775 3226.1729 7.1118 3236.5740 2.6632 > 1.38079 GHz 0.40489 GHz 0.34640 GHz > Gaussian 09, Revision D.01 > Katherine Hafner $$$$