Benzaldehyde, 3-methyl- NIST 06261315293D 1 1.00000 -384.89165 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 17 17 0 0 0 0 0 0 0 0999 V2000 6.8238 4.1197 -1.2637 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1916 2.9982 -0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2897 1.8634 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8332 0.6150 -0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8990 2.0317 -0.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0131 -0.4802 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0712 0.9497 -0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5974 -1.8213 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6245 -0.2917 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2764 2.7563 -0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9158 0.5001 -0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4989 3.0067 -0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9912 1.0641 -0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6599 -1.8816 0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5076 -2.0040 1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0804 -2.6424 -0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9657 -1.1309 0.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 6 8 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 2 10 1 0 4 11 1 0 5 12 1 0 7 13 1 0 8 14 1 0 8 15 1 0 8 16 1 0 9 17 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. > 2013-06-26 > 620-23-5 > Benzaldehyde, 3-methyl- m-Tolualdehyde 3-Methylbenzaldehyde 3-Methylphenylcarboxaldehyde > B3LYP/6-31G* > 3.7014 debye > -384.891654128 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 39.7428 0.2249 111.7041 3.8214 196.5605 4.9908 218.1540 0.2360 245.9497 9.9311 337.4983 4.1045 438.6378 1.0328 447.8039 0.7982 519.8153 0.5785 527.7073 1.6546 670.6581 14.3239 702.6102 8.6062 786.5103 30.0947 808.6516 29.3581 905.8442 2.5542 930.6787 9.7007 941.8324 0.9543 994.2021 0.1376 1017.1593 0.2012 1025.8194 0.9249 1034.6650 0.1108 1077.8098 6.6370 1122.2372 5.9808 1190.8080 35.2855 1199.4314 3.6455 1276.8173 50.9935 1337.2690 14.9354 1368.6715 6.5381 1431.1901 10.6305 1444.9837 0.1804 1479.6333 0.6368 1516.5432 6.1905 1525.9084 14.5490 1539.0484 1.0886 1641.1495 37.4468 1665.5023 5.4216 1798.9704 244.4163 2905.7814 133.8248 3044.0250 26.2972 3099.1607 18.6847 3127.0266 14.2241 3168.6954 13.9673 3179.1668 9.2767 3200.1160 16.5488 3222.5785 5.6729 > 3.57331 GHz 1.12069 GHz 0.85768 GHz > Gaussian 09, Revision D.01 > Michael Liou $$$$