Phenol, 2-ethyl- NIST 06201314153D 1 1.00000 -386.09660 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 7.0459 4.1400 -0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8828 2.9906 -1.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0867 1.8241 -1.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6730 0.9056 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7466 1.6243 -1.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9909 1.1095 0.1437 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9406 -0.1650 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0001 0.5602 -0.9067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6032 -0.3367 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6223 4.9632 -1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0706 4.5339 -0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5718 3.7960 0.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8771 2.6439 -1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3859 3.3677 -2.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2804 2.3229 -2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2748 0.4023 0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4194 -0.8633 1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9607 0.4335 -1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0410 -1.1723 0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 6 1 0 3 4 1 0 4 7 2 0 7 9 1 0 9 8 2 0 8 5 1 0 3 5 2 0 1 10 1 0 1 11 1 0 1 12 1 0 2 13 1 0 2 14 1 0 5 15 1 0 6 16 1 0 7 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 > 90-00-6 > Phenol, 2-ethyl- Phenol, o-ethyl- 1-Ethyl-2-hydroxybenzene 2-Ethylphenol > B3LYP/6-31G* > 1.2303 debye > -386.096601197 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 74.8591 0.1335 128.2650 1.5633 217.4705 0.4918 225.5375 0.7996 312.5516 7.0979 343.8998 19.8063 363.3586 87.8038 435.2470 3.1486 484.7081 3.5606 536.5875 4.3449 571.1340 0.3288 597.6503 0.2108 737.5100 1.8303 753.3745 1.4119 760.5265 51.4455 796.1463 1.1583 848.0915 1.3710 852.3665 19.0662 929.5598 1.1323 964.9966 0.1087 980.0379 3.1095 1061.7062 2.0705 1082.2023 9.4675 1098.3824 3.0781 1142.2896 63.0923 1191.3151 2.5758 1199.8004 30.9089 1241.7141 38.1761 1282.7000 6.4783 1306.0130 68.5063 1361.1067 14.7478 1376.7612 10.4033 1381.0290 35.1375 1432.4782 1.4308 1502.1242 43.9944 1515.4751 5.2343 1527.5575 6.7567 1540.3090 2.0176 1555.1257 23.7913 1652.7286 13.7635 1667.3778 17.0309 3049.1733 30.2508 3050.6600 38.1905 3086.3546 8.6110 3115.3444 46.0676 3135.7546 26.8716 3160.3398 20.6783 3175.8749 8.0275 3193.0269 20.7625 3209.9460 23.8986 3753.1153 37.6700 > 2.70143 GHz 1.41066 GHz 0.99939 GHz > Gaussian 09, Revision D.01 > Michael Liou $$$$