2-Octanol, 2-methyl- NIST 06261321083D 1 1.00000 -430.23710 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 30 29 0 0 0 0 0 0 0 0999 V2000 -0.1838 0.6655 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2234 0.0616 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3371 1.1158 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7493 0.5190 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8628 1.5756 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2643 0.9530 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4574 1.9282 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4813 2.8183 1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6023 1.0537 0.0450 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5021 2.7798 -1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9552 -0.1127 -0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3575 1.3364 0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3327 1.2498 -0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3530 -0.6329 -0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 -0.5442 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2071 1.8103 0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2285 1.7234 -0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8803 -0.1711 -0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8558 -0.0929 0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7287 2.2569 0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7458 2.1885 -0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3899 0.2813 -0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3629 0.3236 0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3909 3.4335 1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6258 3.5014 1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4752 2.2016 2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3939 1.6158 0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6489 3.4632 -1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4135 3.3922 -1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5078 2.1363 -2.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 1 11 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 6 22 1 0 6 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 10 28 1 0 10 29 1 0 10 30 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. > 2013-06-26 > 628-44-4 > 2-Octanol, 2-methyl- 2-Methyl-2-octanol Nsc 21984 n-Hexyldimethylcarbinol > B3LYP/6-31G* > 1.4275 debye > -430.237099030 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 22.4396 0.2970 40.7687 0.0044 72.1523 0.3434 96.3822 0.0270 117.2841 0.0498 153.9019 0.0591 191.3093 0.5585 232.1467 0.6655 241.3453 0.2954 255.2339 0.0029 266.3367 0.1216 318.3685 101.3881 323.0868 2.4690 339.1831 5.7564 380.9677 0.5517 428.2813 2.0860 465.5150 12.1538 498.4080 10.9926 518.7062 0.1471 737.0407 4.0010 750.2006 0.0078 760.7429 0.6346 803.0628 0.8130 891.0440 0.1763 905.6737 3.0898 928.6534 0.1482 931.2272 31.1382 982.6888 1.8735 989.1215 0.0375 1027.6125 0.2506 1032.1646 0.0340 1042.1792 12.3533 1066.5798 1.1588 1074.8729 0.6154 1098.0602 4.4181 1133.8111 28.5008 1162.5378 69.0579 1210.6961 5.9163 1227.2752 1.9844 1264.1620 5.4450 1272.2303 2.6928 1311.0417 4.6786 1332.6567 11.2341 1342.3006 0.9545 1346.7929 0.6134 1356.7198 3.8943 1381.4391 24.5870 1392.9452 18.5744 1420.0631 1.6125 1424.7180 0.5386 1426.9433 10.9186 1441.8307 2.0320 1443.8787 8.6295 1509.1001 0.2369 1510.2487 0.7979 1513.9345 0.0098 1515.7406 0.1239 1519.3630 0.1111 1525.0874 0.2853 1530.9575 5.7625 1533.3240 4.2917 1537.6266 4.9328 1540.0335 1.8495 1544.2343 5.3975 3010.7857 3.0963 3015.7841 4.3453 3024.7946 2.2629 3028.2776 57.2461 3032.1462 0.0636 3037.2010 14.3161 3039.6071 76.0011 3041.3813 49.1419 3043.7275 0.1776 3045.2914 18.0789 3057.0728 0.8759 3068.8747 34.3692 3084.7550 84.7226 3101.4161 17.4916 3105.9535 72.4468 3107.4027 68.3588 3110.7728 43.0734 3127.3986 14.4974 3130.4558 40.1896 3724.4330 2.5888 > 3.57484 GHz 0.36999 GHz 0.36641 GHz > Gaussian 09, Revision D.01 > Michael Liou $$$$