3-Pentyn-2-ol, 2-methyl- NIST 06201314153D 1 1.00000 -309.81335 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 17 16 0 0 0 0 0 0 0 0999 V2000 0.0184 1.0643 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4782 1.0175 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6865 0.9938 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1564 0.9162 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6360 2.2731 0.0776 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6283 0.1497 1.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6664 0.2410 -1.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3412 2.0998 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3834 0.6024 -0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4122 0.5364 0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6062 2.2205 0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7251 0.1000 1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2411 -0.8744 1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2860 0.6633 2.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -0.7786 -1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3524 0.8200 -2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7633 0.1897 -1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 3 0 3 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 1 8 1 0 1 9 1 0 1 10 1 0 5 11 1 0 6 12 1 0 6 13 1 0 6 14 1 0 7 15 1 0 7 16 1 0 7 17 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 > 590-38-5 > 3-Pentyn-2-ol, 2-methyl- 1,1-Dimethylbut-2-yn-1-ol 2-Methyl-3-pentyn-2-ol 2-Pentyne-4-methyl-4-ol > B3LYP/6-31G* > 1.4344 debye > -309.813352626 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 28.3319 0.0538 116.3663 3.5496 117.6761 4.5074 251.8315 0.2625 278.4618 106.6164 284.0455 3.5918 291.1320 1.0504 309.9833 1.7097 365.1169 0.2402 376.2322 3.5965 412.8001 16.5435 561.8947 5.8328 566.1377 2.3845 644.0794 4.2397 858.3723 22.8083 929.7315 0.1375 964.2834 19.7107 1032.4991 0.0637 1069.6092 3.4731 1072.8608 1.8198 1082.3736 5.9937 1186.4333 145.8663 1199.3718 28.6155 1208.1878 15.1328 1407.9537 64.5944 1419.5197 5.5518 1438.8300 2.6204 1443.9559 7.3259 1508.1165 6.6788 1508.3927 0.7520 1509.1842 6.0707 1512.5423 0.7846 1524.3005 0.6208 1537.4977 5.6245 2374.8629 11.2112 3039.4140 37.9850 3041.1396 9.6110 3047.1404 40.0450 3099.2340 13.6898 3102.0630 11.6980 3112.2564 4.4434 3119.1663 53.7171 3146.4786 14.2903 3148.2103 23.6273 3719.7019 5.4562 > 4.62834 GHz 1.36738 GHz 1.35324 GHz > Gaussian 09, Revision D.01 > Michael Liou $$$$