Benzoic acid, 3-methyl- NIST 06201314153D 1 1.00000 -460.12909 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 18 18 0 0 0 0 0 0 0 0999 V2000 6.7870 3.9762 -1.7715 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2585 2.9472 -1.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4034 2.9611 -0.6274 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2941 1.8403 -0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8298 0.5998 -0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9039 2.0073 -0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0064 -0.4859 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0691 0.9344 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5907 -1.8295 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6160 -0.2996 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9152 3.7480 -2.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9104 0.5040 -0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4606 2.9746 -0.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9907 1.0649 -0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6612 -1.7538 0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0983 -2.2503 1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4649 -2.5537 -0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9559 -1.1299 0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 7 9 1 0 4 5 1 0 5 7 2 0 7 10 1 0 10 8 2 0 8 6 1 0 4 6 2 0 1 11 1 0 5 12 1 0 6 13 1 0 8 14 1 0 9 15 1 0 9 16 1 0 9 17 1 0 10 18 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 > 99-04-7 > Benzoic acid, 3-methyl- m-Toluic acid 3-Methylbenzoic acid Nsc 2214 > B3LYP/6-31G* > 4.8747 debye > -460.129092809 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 30.8176 0.1704 63.6411 4.7022 150.4754 3.3682 182.3259 7.3894 219.2823 1.7119 335.0261 4.2976 383.1097 1.1559 419.7519 6.9911 472.9423 19.1977 511.3529 82.1075 518.9000 4.1524 563.3547 5.6940 655.1450 6.5232 695.9349 1.2185 736.8613 21.4066 751.9524 22.9673 815.6007 7.6390 900.4039 13.8508 911.2873 1.3642 942.3577 2.5837 982.1828 0.2628 1016.4482 2.8573 1024.9666 6.2920 1078.4585 6.8154 1124.9667 12.5542 1134.4248 1.4550 1194.9831 12.6803 1211.7549 4.6989 1259.5592 44.2451 1334.3856 43.6523 1339.2618 473.4658 1367.7487 6.3715 1443.7900 0.8539 1473.6500 40.1324 1516.1506 6.4688 1522.2615 11.4523 1538.4723 3.2432 1642.5756 6.4074 1664.3214 9.8797 1851.0744 264.6687 3046.5043 23.4633 3101.2483 17.8153 3133.6947 13.0760 3173.3201 6.7352 3183.4418 15.5924 3206.8361 19.7455 3215.0821 1.1805 3741.7501 22.1855 > 2.58866 GHz 0.93296 GHz 0.69836 GHz > Gaussian 09, Revision D.01 > Michael Liou $$$$