Phenol, 2-(1,1-dimethylethyl)-5-methyl- NIST 07021315103D 1 1.00000 -504.03039 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 28 0 0 0 0 0 0 0 0999 V2000 7.3030 3.0160 -0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1111 4.0749 0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8541 3.6159 -2.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8166 2.7334 -1.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4177 1.7861 -0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8492 0.4589 -0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0295 1.9870 -0.5471 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1846 0.1453 -0.5353 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9351 -0.5668 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1190 0.9737 -0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5650 -0.3368 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6072 -1.4550 0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4299 3.6794 1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0684 4.3946 0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7135 4.9655 -0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9910 2.8913 -3.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8011 3.9153 -2.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4515 4.5053 -2.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0485 2.0195 -1.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2283 2.3404 -0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 3.6756 -1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6400 2.9897 -0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2802 -0.8050 -0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3193 -1.5774 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0582 1.2038 -0.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0338 -2.4360 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3544 -1.4549 1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6667 -1.3548 -0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 1 4 1 0 1 5 1 0 6 8 1 0 11 12 1 0 5 6 1 0 6 9 2 0 9 11 1 0 11 10 2 0 10 7 1 0 5 7 2 0 2 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 3 18 1 0 4 19 1 0 4 20 1 0 4 21 1 0 7 22 1 0 8 23 1 0 9 24 1 0 10 25 1 0 12 26 1 0 12 27 1 0 12 28 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. > 2013-07-02 > 88-60-8 > Phenol, 2-(1,1-dimethylethyl)-5-methyl- m-Cresol, 6-tert-butyl- 2-tert-Butyl-5-methylphenol 3-Methyl-6-tert-butylphenol > B3LYP/6-31G* > 1.5303 debye > -504.030392410 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 31.1201 0.0791 55.0669 0.2643 79.4769 0.7196 208.0038 0.4246 212.5578 0.3129 214.5278 0.4572 252.7082 0.1878 268.9780 0.1208 277.0527 1.4871 314.9743 1.0550 332.3993 4.5497 332.9764 18.0756 352.8770 71.1710 375.0631 8.2243 415.0243 2.1648 419.5240 4.6106 501.1506 1.1979 518.6760 2.0283 533.7285 1.5903 578.9266 7.5016 603.2338 3.6915 655.7460 3.1701 740.7326 1.1915 746.2568 3.8252 824.3126 28.6092 839.0663 1.1474 839.9006 1.1028 932.3288 0.2087 946.8597 1.2129 955.5599 0.6435 973.4963 10.9266 977.8856 0.1804 1039.6337 4.6702 1061.6300 0.5278 1063.6707 0.5227 1071.5903 9.5279 1100.3486 23.3360 1170.4634 36.1205 1219.3754 9.8068 1222.5999 75.4702 1236.1976 5.2162 1240.7894 13.8763 1290.4596 22.2099 1298.5670 8.8913 1344.5283 70.4153 1378.0251 14.0794 1426.8486 3.4497 1432.4848 2.2752 1442.2875 0.2970 1455.8226 65.9415 1464.3512 22.4997 1511.1978 0.2972 1512.8336 2.0731 1516.3969 0.9255 1516.9310 6.3887 1523.0939 25.8702 1533.6563 3.7739 1535.4687 3.5157 1545.1673 7.6420 1569.2496 14.6417 1632.8001 14.5281 1675.3618 32.1179 3040.7162 38.1188 3042.3250 28.1423 3044.4542 14.4081 3054.8780 52.4552 3096.8040 21.7998 3106.8250 12.1858 3110.0929 47.4154 3121.3537 8.0151 3122.5903 12.4969 3123.5388 50.1292 3125.5495 47.3171 3141.6262 32.4584 3154.5696 25.3168 3180.0064 12.0843 3201.0823 22.2984 3747.7964 31.4461 > 1.71759 GHz 0.62483 GHz 0.51165 GHz > Gaussian 09, Revision D.01 > Michael Liou $$$$