Benzeneethanol NIST 06201314163D 1 1.00000 -386.08393 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 6.3036 1.7048 -0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7374 0.4413 -0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9693 2.0761 -0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0751 1.1758 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5143 -0.0863 0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8508 -0.4732 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3147 -1.8564 0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1596 -2.8731 -0.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6193 -4.1306 -0.1970 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0091 2.4008 -1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7804 0.1613 -0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6302 3.0609 -1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0354 1.4576 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8131 -0.7802 0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3695 -1.8386 0.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7439 -2.2199 1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1027 -2.9220 -0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7411 -2.5403 -1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5245 -4.7771 -0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 7 8 1 0 8 9 1 0 1 2 1 0 2 6 2 0 6 5 1 0 5 4 2 0 4 3 1 0 1 3 2 0 1 10 1 0 2 11 1 0 3 12 1 0 4 13 1 0 5 14 1 0 7 15 1 0 7 16 1 0 8 17 1 0 8 18 1 0 9 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 > 60-12-8 > Benzeneethanol Phenethyl alcohol (2-Hydroxyethyl)benzene 2-Phenethanol > B3LYP/6-31G* > 1.4930 debye > -386.083925403 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 42.3822 1.2609 101.0406 6.5767 104.5122 0.9584 271.3901 118.7656 284.4227 2.7225 337.3772 9.7113 348.1992 0.3775 417.9598 0.0007 512.0046 10.1487 607.8377 10.1087 636.7678 0.0512 716.4547 23.7741 766.9474 24.8819 811.0597 0.5803 837.9106 5.9227 861.5170 0.0003 922.2998 1.1548 965.6791 0.0075 993.3798 0.6813 1014.7809 30.5504 1019.3883 3.7525 1054.2313 0.0013 1059.1950 2.5055 1081.3693 93.3838 1125.3636 5.4933 1192.2456 0.0287 1213.8676 0.0599 1227.4621 0.5906 1231.8361 0.7153 1251.4886 46.0095 1319.9330 0.3835 1354.9607 12.4386 1360.0371 0.2277 1369.8564 0.6110 1469.8918 12.0026 1500.9028 5.1247 1525.1734 2.5726 1547.3575 10.6023 1557.5253 3.7420 1643.6348 0.8528 1666.1124 3.9655 2987.6943 52.2091 3016.3355 48.5345 3057.8089 29.2109 3101.7806 24.5053 3172.5510 9.9294 3174.0959 5.6521 3186.6268 8.2750 3195.5011 43.5964 3207.8447 21.1938 3753.2918 13.3072 > 4.46283 GHz 0.84551 GHz 0.75730 GHz > Gaussian 09, Revision D.01 > Michael Liou $$$$