Benzenemethanol, 4-hydroxy- NIST 06201314163D 1 1.00000 -421.98674 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 6.9958 4.2522 -0.5319 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3753 2.9878 -1.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4180 1.8691 -0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8824 0.5824 -0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0366 2.0959 -0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0034 -0.4555 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6265 -0.2122 -0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8025 -1.2607 0.2076 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1443 1.0698 -0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8986 4.1363 0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4016 3.1456 -2.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3973 2.7120 -0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9527 0.3858 -0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6618 3.0922 -0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3639 -1.4521 0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8824 -0.9554 0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0727 1.2632 -0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 7 8 1 0 3 4 1 0 4 6 2 0 6 7 1 0 7 9 2 0 9 5 1 0 3 5 2 0 1 10 1 0 2 11 1 0 2 12 1 0 4 13 1 0 5 14 1 0 6 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. > 2013-06-20 > 623-05-2 > Benzenemethanol, 4-hydroxy- Benzyl alcohol, p-hydroxy- (4-Hydroxyphenyl)methanol 4-(Hydroxymethyl)phenol > B3LYP/6-31G* > 1.3875 debye > -421.986740810 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 55.8470 4.0294 125.4885 0.2712 215.0738 2.3000 299.3083 35.0898 363.1948 111.5927 374.4568 58.1813 390.3907 69.2978 424.4474 2.8873 431.4617 15.6346 509.1675 15.3009 568.6284 18.8677 654.6426 1.1847 710.5970 1.0157 766.9884 10.4263 820.3723 18.0703 840.5858 26.9659 860.4590 11.5345 945.0608 2.4801 956.9885 0.5092 995.2924 29.5850 1031.9336 4.0096 1066.2363 74.3116 1136.8357 15.5078 1201.1485 45.0693 1209.0214 73.2247 1214.1874 75.6624 1236.9084 7.0622 1307.1928 105.0958 1332.2173 6.5962 1380.8931 22.9659 1394.1419 7.5109 1434.4552 101.4661 1488.1286 20.9250 1533.7440 1.7739 1565.1863 71.6183 1651.1862 16.4163 1676.4606 51.2449 2997.4040 67.1596 3073.3648 32.7731 3165.3273 23.5116 3177.6933 12.7830 3206.4737 7.2984 3216.1492 7.4498 3730.1786 9.8657 3750.4551 42.7187 > 4.65736 GHz 0.94377 GHz 0.80588 GHz > Gaussian 09, Revision D.01 > Michael Liou $$$$