6-Hepten-3-ol, 4-methyl- NIST 06301306593D 1 1.00000 -389.68279 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 25 24 0 0 0 0 0 0 0 0999 V2000 68.8987 30.1054 -0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 67.7853 29.1757 0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 67.4121 29.4737 1.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 66.5533 29.1678 -0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 68.5639 31.6056 -0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 70.0582 29.8178 0.3995 O 0 0 0 0 0 0 0 0 0 0 0 0 66.6436 28.3558 2.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 69.6725 32.4854 -0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 65.4182 28.4530 2.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 69.0949 29.8164 -1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 68.2306 28.1706 0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 68.3454 29.6392 2.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 66.8280 30.4014 1.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 65.8294 28.4211 -0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 66.8242 28.9282 -1.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 66.0421 30.1382 -0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 67.6391 31.7707 -0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 68.3659 31.9161 0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 70.7997 30.3243 0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 67.1572 27.3926 2.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 69.3720 33.5384 -0.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 70.5955 32.4301 -0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 69.9112 32.1910 -1.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 64.9222 27.6045 3.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 64.8655 29.3907 2.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 6 1 0 2 3 1 0 2 4 1 0 3 7 1 0 5 8 1 0 7 9 2 0 1 10 1 0 2 11 1 0 3 12 1 0 3 13 1 0 4 14 1 0 4 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 6 19 1 0 7 20 1 0 8 21 1 0 8 22 1 0 8 23 1 0 9 24 1 0 9 25 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. > 2013-06-30 > 53907-71-4 > 6-Hepten-3-ol, 4-methyl- > B3LYP/6-31G* > 1.7480 debye > -389.682790957 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 63.0226 1.4613 69.7456 0.4303 79.3465 0.1742 96.6332 0.5067 175.7335 0.7286 221.7364 10.8721 224.4243 1.1188 240.4697 15.9661 261.1962 23.0242 287.1648 44.7199 320.2652 26.1684 352.4707 1.1305 429.2041 2.2864 463.0768 6.6642 510.5327 4.5874 598.4727 10.9471 644.9486 1.9922 773.0847 1.0290 828.8174 3.3985 894.6653 5.0373 906.5791 3.8936 933.1289 34.1717 951.2665 9.2273 967.8765 3.6018 998.8862 43.8496 1029.0162 4.7241 1040.1164 4.7079 1061.2347 7.8024 1069.4830 5.5144 1107.0425 23.2071 1152.4847 7.0503 1165.5769 14.9408 1198.9546 4.6728 1265.5126 43.8580 1277.3733 11.6593 1304.7046 3.6898 1316.4246 1.2348 1339.5769 1.1474 1350.5900 10.2428 1370.0866 2.8334 1401.3373 1.9884 1418.6102 4.7678 1436.6021 15.6828 1442.6630 2.2560 1448.4436 12.7435 1474.9246 0.8211 1507.7582 1.1167 1515.5414 1.5930 1527.6958 10.1992 1530.1832 6.0035 1536.0875 2.1529 1542.5795 6.1985 1730.7882 11.0309 2954.5901 61.7841 3026.0700 10.6639 3037.2404 34.5762 3038.0425 19.1721 3044.7276 19.4702 3053.0786 23.0174 3079.1487 14.0645 3083.9835 4.6673 3104.6124 68.1590 3107.5492 35.3951 3116.0831 33.8300 3126.1570 25.4960 3132.9048 30.0523 3154.4593 7.7777 3232.0807 24.2275 3759.6097 9.2531 > 2.86681 GHz 0.77144 GHz 0.73668 GHz > Gaussian 09, Revision D.01 > Michael Liou $$$$