Ethanone, 1-(4-hydroxy-3-methylphenyl)- NIST 11071316233D 1 1.00000 -499.43260 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 21 21 0 0 0 0 0 0 0 0999 V2000 6.2795 1.8206 -0.8059 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8332 0.5595 -0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9138 2.0686 -0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9713 -0.4813 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3101 0.3926 -0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6029 -0.2645 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0756 1.0006 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7247 1.1447 -0.2082 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.4304 -1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9222 -0.9706 -0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0232 1.3297 -0.9955 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9582 2.6163 -1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3636 -1.4696 0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9231 -1.0585 0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4763 2.0567 -0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6082 3.4007 -1.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8160 3.8606 -0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1168 4.1333 -1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5136 -1.7379 -1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0019 -0.9051 -0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7127 -1.2885 0.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 3 9 1 0 5 10 1 0 5 11 2 0 7 8 1 0 1 2 1 0 2 4 2 0 4 6 1 0 6 7 2 0 7 3 1 0 1 3 2 0 1 12 1 0 4 13 1 0 6 14 1 0 8 15 1 0 9 16 1 0 9 17 1 0 9 18 1 0 10 19 1 0 10 20 1 0 10 21 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. > 2013-11-07 > 876-02-8 > Ethanone, 1-(4-hydroxy-3-methylphenyl)- Acetophenone, 4'-hydroxy-3'-methyl- 1-(3-Methyl-4-hydroxyphenyl)ethanone 1-(4-Hydroxy-3-methylphenyl)ethanone > B3LYP/6-31G* > 2.6697 debye > -499.432604632 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 65.0674 4.9133 105.6959 0.0831 157.1524 0.3076 160.5463 1.1778 180.4945 6.5412 192.1506 0.7429 298.7458 2.2685 309.1477 1.3241 340.9773 0.6442 355.5194 103.1750 398.2197 2.1840 453.4209 5.0164 516.9152 2.2500 529.5463 0.3479 553.9509 9.7862 589.6842 29.6614 627.8120 3.2591 693.0430 1.7879 732.0727 2.1975 779.7399 12.6811 840.1964 23.6647 900.5295 6.3021 945.0289 8.8105 954.8187 0.2119 985.6314 35.5180 1019.4076 0.9743 1055.3446 1.8204 1073.7176 2.1872 1104.7349 4.0683 1146.3937 0.8981 1193.8661 43.8164 1232.7571 321.0249 1292.2407 9.9493 1318.7095 166.1247 1334.2090 69.2052 1399.5323 24.9272 1408.9561 39.2077 1442.1263 0.4063 1470.2686 32.3823 1499.7702 9.3398 1508.9529 8.9777 1520.6577 7.6708 1526.5198 46.8344 1551.4361 43.0786 1640.9247 58.3534 1668.0241 110.3612 1770.3096 164.6234 3019.5221 32.8640 3052.8579 3.1969 3062.9936 23.4460 3111.9438 11.0843 3137.9545 7.5482 3168.8888 13.1817 3205.6095 5.7788 3211.5215 3.5952 3221.6244 8.7377 3758.8985 62.3077 > 2.33728 GHz 0.69918 GHz 0.54183 GHz > Gaussian 09, Revision D.01 > Katherine Hafner $$$$