Benzenebutanol, 4-methoxy- NIST 06261315303D 1 1.00000 -579.23322 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 29 29 0 0 0 0 0 0 0 0999 V2000 6.2529 1.5659 -0.9837 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6265 0.3049 -0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0887 2.1689 -0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8690 -0.3796 0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7052 0.2473 0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2631 -1.7612 0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3153 1.4990 0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6252 3.3966 -0.8827 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5750 -2.8956 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9800 -4.2908 0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3017 -5.4135 -0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7501 -6.6536 0.3902 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3738 4.1212 -1.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8745 2.0622 -1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5377 -0.1495 -0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0958 -0.2548 1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3515 -1.8828 0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0187 -1.8700 1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4180 1.9835 0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4854 -2.7739 0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8173 -2.7871 -0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0672 -4.4207 0.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7330 -4.4062 1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2061 -5.3167 -0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5532 -5.3328 -1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3180 -7.3664 -0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8344 5.0572 -2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3874 4.3441 -1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4432 3.5792 -2.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 2 0 0 0 1 14 1 0 0 0 2 4 2 0 0 0 2 15 1 0 0 0 3 8 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 5 7 2 0 0 0 5 16 1 0 0 0 6 9 1 0 0 0 6 17 1 0 0 0 6 18 1 0 0 0 7 3 1 0 0 0 7 19 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 26 1 0 0 0 13 27 1 0 0 0 13 28 1 0 0 0 13 29 1 0 0 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. > 2013-06-26 > 52244-70-9 > Benzenebutanol, 4-methoxy- 4-(4-Methoxyphenyl)-1-butanol > B3LYP/6-31G* > 2.0118 debye > -579.233219468 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 26.5897 0.8300 44.4580 0.3873 53.0073 4.4825 91.9943 3.9140 102.1837 1.4700 142.7419 2.7557 148.7011 1.1275 195.3166 2.2963 233.6353 0.8989 256.5554 0.0693 281.0457 120.2314 312.2168 2.1265 346.8479 0.6171 393.5919 5.4434 426.2643 0.2788 441.6005 5.1865 484.3522 9.5845 536.0919 9.2919 575.9337 7.8329 654.2588 0.3322 727.3137 1.8459 750.3527 0.9793 764.6431 12.0758 807.0576 0.3832 824.5579 9.9910 841.7679 23.6631 856.7838 11.7854 936.4536 0.3941 940.6871 0.3960 958.3074 0.1669 1003.0800 0.2987 1033.2751 0.7566 1047.2009 79.9212 1059.7445 6.6099 1082.0020 49.6565 1090.0378 44.4727 1100.1068 0.8311 1153.0412 9.7012 1186.0328 0.7676 1211.1655 13.8624 1213.6302 3.6986 1219.1827 10.9836 1236.4608 4.8416 1237.2754 23.1886 1285.5487 22.0000 1298.3306 215.4936 1305.3088 62.5046 1332.2016 4.6255 1338.0413 0.0611 1350.6447 21.0210 1369.0754 3.9832 1375.1906 27.6705 1413.2617 0.0842 1469.1367 0.4433 1481.4303 14.0073 1500.4549 16.5531 1514.2864 0.2057 1520.7378 5.1296 1521.9401 0.0037 1535.7825 38.1299 1536.5155 9.5292 1558.8882 4.5372 1567.4035 106.1462 1634.6193 10.5447 1675.9120 47.8644 2976.2951 53.8547 3000.5033 58.0857 3022.2908 59.3659 3025.3999 3.3354 3033.8962 19.3020 3043.7779 76.9513 3051.7675 0.9640 3072.9396 1.3934 3079.8938 46.6460 3090.6343 86.5022 3154.7952 30.2323 3173.8135 17.8246 3176.1020 17.5453 3212.6552 9.1933 3222.4998 13.4595 3751.8128 9.7063 > 2.84810 GHz 0.23076 GHz 0.22634 GHz > Gaussian 09, Revision D.01 > Jennifer Skerritt $$$$