Benzoic acid, 5-fluoro-2-hydroxy- NIST 06201314163D 1 1.00000 -595.26283 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 16 16 0 0 0 0 0 0 0 0999 V2000 7.1689 3.0269 -0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3621 1.8154 -0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8744 0.5432 -0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9822 -0.5042 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6062 -0.3144 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1166 0.9438 -0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9697 1.9942 -0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6749 4.1019 -1.2674 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5069 2.8512 -0.9316 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2183 0.3420 -0.2632 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7811 1.1369 -0.4839 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3795 -1.4831 0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9166 -1.1242 0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5797 2.9709 -0.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8821 3.7219 -1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3807 -0.5827 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 8 2 0 1 9 1 0 3 10 1 0 6 11 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 2 7 2 0 4 12 1 0 5 13 1 0 7 14 1 0 9 15 1 0 10 16 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. > 2013-06-20 > 345-16-4 > Benzoic acid, 5-fluoro-2-hydroxy- Salicylic acid, 5-fluoro- 2-Hydroxy-5-fluorobenzoic acid 5-Fluoro-2-hydroxybenzoic acid > B3LYP/6-31G* > 3.8417 debye > -595.262826560 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 40.5485 0.8265 125.2239 1.4672 175.8352 0.8475 204.1593 0.5291 328.2896 4.6442 374.2085 0.3183 376.5715 22.5910 391.9202 89.4729 407.8491 3.0263 446.6742 2.8276 473.8609 0.5165 547.2905 0.0110 571.0737 4.9013 635.4667 67.6766 655.9165 63.0016 706.4695 47.0835 734.2257 56.7750 791.9682 12.8152 798.9705 33.7741 817.2811 53.6117 917.8486 9.4321 942.3421 4.8590 956.0311 13.4946 1095.8123 1.5613 1153.5436 95.8287 1199.8675 41.2736 1207.5105 248.4249 1273.9623 34.1943 1307.5825 49.7357 1324.5246 112.9936 1385.5530 73.6698 1401.1723 27.9021 1483.3626 251.3381 1554.4986 154.2017 1652.5339 15.6290 1679.6735 12.0782 1803.5483 315.1035 3174.8959 14.5369 3226.4908 3.0654 3247.2919 4.6492 3685.2336 64.6281 3743.5464 46.9645 > 1.79274 GHz 0.88051 GHz 0.59049 GHz > Gaussian 09, Revision D.01 > Michael Liou $$$$