Benzoic acid, 2-hydroxy-, 3-methylbutyl ester NIST 06211308193D 1 1.00000 -692.58247 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 31 31 0 0 0 0 0 0 0 0999 V2000 6.2670 1.7336 -1.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6126 0.7500 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9611 2.2072 -1.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6229 0.2840 0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0615 0.3498 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3135 0.7663 0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9927 -0.6271 1.6903 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9838 1.7181 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8162 -4.0588 -2.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5411 -4.3694 -1.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3308 -3.1589 -1.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5753 -4.9666 -0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4829 -1.9573 -0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4041 -0.9542 -0.1584 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9329 1.1790 0.0831 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0481 2.1238 -1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7117 2.9587 -1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5570 0.4001 1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2316 -0.8139 2.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9621 2.0824 -0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3784 -4.9690 -3.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9980 -3.3417 -2.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5037 -3.6387 -3.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2957 -5.1384 -1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9130 -3.4718 -0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0563 -2.8273 -1.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0894 -5.1925 0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1341 -5.8986 -0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7475 -4.2833 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9204 -1.5556 -1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7822 -2.2086 0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 4 7 1 0 5 14 1 0 5 15 2 0 9 10 1 0 10 11 1 0 10 12 1 0 11 13 1 0 13 14 1 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 1 16 1 0 3 17 1 0 6 18 1 0 7 19 1 0 8 20 1 0 9 21 1 0 9 22 1 0 9 23 1 0 10 24 1 0 11 25 1 0 11 26 1 0 12 27 1 0 12 28 1 0 12 29 1 0 13 30 1 0 13 31 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. > 2013-06-21 > 87-20-7 > Benzoic acid, 2-hydroxy-, 3-methylbutyl ester Salicylic acid, isopentyl ester Isopentyl alcohol, salicylate 3-Methylbutyl salicylate > B3LYP/6-31G* > 5.5587 debye > -692.582471371 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 8.3417 0.1959 34.6214 0.0679 45.8436 1.5656 72.9883 1.1436 101.4990 0.4379 121.5948 0.9510 153.8036 1.9760 173.1663 0.1165 221.1357 0.9088 243.6275 0.0404 247.7808 1.5155 258.0380 0.3167 285.0523 5.5568 339.0460 14.6289 357.7159 96.8862 370.0052 0.0322 380.4369 0.3429 436.8402 2.5311 455.3873 12.0000 524.6886 2.7123 527.0250 2.1529 563.1302 4.1997 600.2210 1.9710 650.3377 27.0485 715.7273 9.6545 742.9736 4.2954 763.1004 53.5312 788.0774 5.1522 802.2286 0.9063 807.4792 0.6194 853.2814 14.3662 855.3570 1.9121 937.1960 0.5310 946.4627 0.9487 975.3508 0.3048 975.6193 0.5557 977.1584 4.0983 1010.9886 1.8323 1026.3396 7.9152 1037.3016 27.5330 1074.0026 12.3963 1113.3286 44.5425 1154.0056 192.2847 1161.5239 10.4291 1187.2207 3.4958 1194.4092 5.5136 1210.0801 99.1357 1216.3358 2.8070 1262.0354 19.7328 1285.8973 166.5271 1301.3631 176.4674 1334.5668 1.8896 1338.5044 117.6486 1342.0707 24.3577 1375.9878 53.8725 1388.0605 3.0298 1391.7872 5.1586 1430.8844 5.2426 1444.4452 10.1302 1452.6192 1.6893 1497.9672 93.0670 1517.0597 0.7325 1519.9635 2.6132 1529.6080 0.8626 1538.1433 8.5442 1541.1625 7.9200 1546.8677 8.8896 1554.5609 3.1648 1647.4869 13.7012 1664.4055 60.9495 1818.5016 347.0168 3021.0794 16.2936 3038.9171 27.0372 3043.0708 24.8481 3050.3100 12.0226 3070.5039 23.2975 3085.7425 19.0058 3101.5421 10.3104 3108.5567 76.2226 3109.2202 23.9144 3111.4255 63.3515 3144.0970 20.2996 3167.7710 13.6540 3197.2129 6.0131 3208.8337 11.1229 3221.1633 12.5725 3750.1944 49.6103 > 0.86866 GHz 0.33895 GHz 0.30544 GHz > Gaussian 09, Revision D.01 > Michael Liou $$$$