Acetic acid, 2-propen-1-yl ester NIST 06201314153D 1 1.00000 -345.76908 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 15 14 0 0 0 0 0 0 0 0999 V2000 -0.0604 1.2370 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0472 1.5126 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3007 0.6942 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3889 1.5911 0.0908 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6779 1.1533 0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5494 1.9561 0.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9404 -0.3264 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9600 1.8367 0.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1131 0.3987 1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0836 2.3628 -0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2138 -0.0784 0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4873 0.1976 -1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 -0.6482 -1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0104 -0.4989 0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3940 -0.9393 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 1 8 1 0 1 9 1 0 2 10 1 0 3 11 1 0 3 12 1 0 7 13 1 0 7 14 1 0 7 15 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 > 591-87-7 > Acetic acid, 2-propen-1-yl ester Acetic acid, 2-propenyl ester Acetic acid, allyl ester Allyl alcohol, acetate > B3LYP/6-31G* > 4.3436 debye > -345.769080659 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 43.4717 0.3279 77.4871 0.2959 142.4181 0.6645 163.3511 0.2762 189.9940 2.7599 333.0716 1.2641 410.6103 0.5213 494.3635 2.8833 563.1093 14.2634 572.5988 5.6288 656.7887 11.5492 839.5458 3.2943 949.6725 0.9402 960.4333 37.4112 990.8671 12.0456 1028.0274 48.2738 1040.4946 19.2047 1068.2474 10.4400 1076.0415 94.4697 1184.4309 6.2020 1265.9387 423.9676 1279.6069 37.9818 1328.5164 0.4612 1403.7790 10.5979 1420.4649 56.2688 1482.2467 11.5156 1497.4479 13.6878 1514.9243 11.7472 1529.7243 0.6287 1740.1325 1.3749 1855.6035 335.6285 3025.2709 30.0109 3063.7820 5.2221 3077.8492 24.9851 3123.0530 10.5495 3161.8845 9.6485 3180.4397 5.6129 3183.6072 6.7562 3245.1117 15.0001 > 7.31069 GHz 1.25879 GHz 1.12251 GHz > Gaussian 09, Revision D.01 > Michael Liou $$$$