Phenol, 3-iodo- NIST 06201314163D 1 1.00000 -318.27412 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 13 13 0 0 0 0 0 0 0 0999 V2000 7.6456 3.4792 -1.1023 I 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 1.8415 -0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8604 0.6086 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9348 2.0526 -0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9951 -0.4569 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0929 0.9762 -0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5760 -1.6508 0.2652 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6099 -0.2750 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9301 0.4431 -0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5257 3.0222 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0161 1.1163 -0.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -2.3056 0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9419 -1.1054 0.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 5 7 1 0 2 3 1 0 3 5 2 0 5 8 1 0 8 6 2 0 6 4 1 0 2 4 2 0 3 9 1 0 4 10 1 0 6 11 1 0 7 12 1 0 8 13 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 > 626-02-8 > Phenol, 3-iodo- Phenol, m-iodo- 3-Iodophenol m-Hydroxyiodobenzene > B3LYP/GENECP > 3.2594 debye > -318.274123237 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 147.7858 3.5735 176.9368 0.9236 232.5740 0.2366 248.8209 2.0059 351.6055 122.0512 431.7049 7.7945 446.4112 1.1320 535.4766 2.5229 562.7537 0.0455 661.7974 16.8188 686.2300 9.9619 770.9826 44.9168 858.4562 100.8426 864.3466 0.7731 878.1627 16.4904 961.8784 0.2019 1007.5148 16.4950 1082.2165 14.4440 1122.1310 2.3725 1199.7153 10.9413 1210.3597 147.0077 1295.1611 13.6077 1341.0736 78.1771 1360.4718 23.1712 1501.8351 34.6520 1520.8256 75.6381 1638.1494 51.9765 1653.3280 135.6451 3175.8715 14.2106 3201.0417 12.8278 3233.3484 4.1014 3238.1345 1.8000 3752.3282 50.3050 > 3.26721 GHz 0.55978 GHz 0.47790 GHz > Gaussian 09, Revision D.01 > Michael Liou $$$$