2,4-Pentanediol NIST 06201314163D 1 1.00000 -348.18865 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 19 18 0 0 0 0 0 0 0 0999 V2000 3.3712 1.5339 0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1680 0.7073 -0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5977 -0.5633 -0.6879 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0991 0.5855 0.9147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2513 -0.0221 0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2165 -1.5296 0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2605 0.3102 1.4538 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0768 2.5542 0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8423 1.0783 1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1193 1.5862 -0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7174 1.1962 -1.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0251 -1.0345 0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5160 0.0102 1.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8864 1.5902 1.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5829 0.4844 -0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2125 -1.8867 -0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4992 -1.7813 -0.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0886 -2.0603 1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0654 -0.1973 2.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 1 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 3 12 1 0 4 13 1 0 4 14 1 0 5 15 1 0 6 16 1 0 6 17 1 0 6 18 1 0 7 19 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 > 625-69-4 > 2,4-Pentanediol 2,4-Amylene glycol 2,4-Dihydroxypentane Nsc 13528 > B3LYP/6-31G* > 2.2994 debye > -348.188649351 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 53.1700 1.5802 122.7518 1.2537 187.1302 0.9226 251.9545 2.0330 267.6248 5.4419 293.0031 19.3378 299.1845 89.0201 314.8053 92.1698 344.3058 32.5782 432.2302 14.7981 454.0680 19.6977 495.7334 9.8365 519.1774 13.2355 838.4968 0.3747 866.9903 18.8208 896.1738 1.5029 948.0870 2.8057 976.2895 18.2458 1015.6664 23.1521 1057.2250 46.8070 1088.9844 20.9057 1135.2077 122.7692 1142.1864 35.8417 1176.7450 16.9868 1219.9472 11.9968 1293.3546 5.7109 1341.6526 14.1079 1343.7428 1.6688 1388.4025 1.4143 1411.9436 13.9671 1428.4730 19.9633 1431.1047 24.3146 1438.8943 62.5827 1443.1970 13.1358 1503.5794 1.3412 1521.3800 2.5189 1525.7365 13.3295 1528.6038 2.3672 1534.1508 2.9396 2991.6697 19.3517 3027.3503 21.4806 3037.9248 16.2233 3054.3896 6.7724 3060.6476 48.0661 3078.2986 24.5339 3107.2404 39.3586 3109.8151 51.2698 3132.8687 25.1889 3155.7865 8.1920 3716.7553 6.8920 3720.8106 6.2122 > 4.47721 GHz 1.48985 GHz 1.19516 GHz > Gaussian 09, Revision D.01 > Michael Liou $$$$