Benzaldehyde, 3-hydroxy-4-methoxy- NIST 06201314163D 1 1.00000 -535.31548 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 19 19 0 0 0 0 0 0 0 0999 V2000 7.3171 2.9943 -0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0068 4.1397 -1.2237 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3625 1.9035 -0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8457 0.6201 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9840 2.1433 -0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9596 -0.4132 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0855 1.1113 -0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4218 -1.6591 0.1936 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5694 -0.1635 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8093 -1.2662 0.1383 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3925 -1.1366 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3884 2.6959 -0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9131 0.4180 -0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6333 3.1423 -0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0182 1.3011 -0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6445 -2.2251 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9995 -2.1229 0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0587 -0.4076 0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0278 -0.8380 -0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 1 3 1 0 6 8 1 0 9 10 1 0 10 11 1 0 3 4 1 0 4 6 2 0 6 9 1 0 9 7 2 0 7 5 1 0 3 5 2 0 1 12 1 0 4 13 1 0 5 14 1 0 7 15 1 0 8 16 1 0 11 17 1 0 11 18 1 0 11 19 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 > 621-59-0 > Benzaldehyde, 3-hydroxy-4-methoxy- Isovanillin p-Anisaldehyde, 3-hydroxy- 2-Methoxy-5-formylphenol > B3LYP/6-31G* > 5.1856 debye > -535.315482317 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 70.1822 1.4657 109.1834 8.3169 161.4400 0.5899 170.6812 6.9730 233.0821 0.1627 240.2020 0.5435 264.2406 5.2796 348.5253 2.8555 359.5494 2.2466 386.7590 3.4325 441.4611 93.7294 470.4770 19.5329 503.9182 10.9461 594.1990 0.7296 594.6932 8.1652 640.5543 24.8088 704.5454 0.2860 772.0799 7.6205 800.4004 59.5321 823.8049 34.7389 887.6395 16.3250 945.8763 0.0051 974.1365 22.4684 1030.0460 0.0823 1065.0744 46.0272 1144.1057 128.6157 1184.7664 0.7009 1190.7065 36.3046 1210.8964 7.5016 1244.2950 41.8262 1292.6017 119.7700 1325.0804 397.0790 1333.9724 72.3451 1393.8465 77.7796 1447.3965 6.4915 1500.8770 25.3596 1508.8334 9.3770 1518.9776 6.8995 1533.5382 38.4553 1561.2779 117.6580 1640.4607 89.8976 1668.3924 92.6931 1795.9609 250.8470 2904.5456 151.4110 3039.9055 49.8873 3104.9488 33.0772 3167.5995 19.5771 3201.2007 4.4328 3216.5697 4.1950 3230.0037 5.9303 3705.9068 81.7471 > 2.37488 GHz 0.67806 GHz 0.52925 GHz > Gaussian 09, Revision D.01 > Michael Liou $$$$