2-Butenoic acid, 2-methyl-, 2-propen-1-yl ester, (2E)- NIST 06281311383D 1 1.00000 -462.49918 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 22 21 0 0 0 0 0 0 0 0999 V2000 86.9580 31.0482 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 85.7976 30.1250 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 84.7245 30.5139 -0.6920 O 0 0 0 0 0 0 0 0 0 0 0 0 85.7853 29.1418 0.7603 O 0 0 0 0 0 0 0 0 0 0 0 0 88.0743 30.7389 0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 86.7805 32.2212 -1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 83.5444 29.6749 -0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 89.3865 31.4582 0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 82.7306 29.9927 0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 81.4785 30.4469 0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 88.0173 29.8506 1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 86.5292 31.8856 -2.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 85.9544 32.8619 -0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 87.6834 32.8333 -1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 82.9840 29.8804 -1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 83.8690 28.6298 -0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 89.6436 31.7676 1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 90.1910 30.7859 0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 89.4053 32.3454 -0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 83.2205 29.8088 1.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 80.9059 30.6416 1.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 80.9723 30.6348 -0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 6 1 0 2 3 1 0 2 4 2 0 3 7 1 0 5 8 1 0 7 9 1 0 9 10 2 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 8 17 1 0 8 18 1 0 8 19 1 0 9 20 1 0 10 21 1 0 10 22 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. > 2013-06-28 > 7493-71-2 > 2-Butenoic acid, 2-methyl-, 2-propen-1-yl ester, (2E)- 2-Butenoic acid, 2-methyl-, 2-propenyl ester, (2E)- 2-Butenoic acid, 2-methyl-, 2-propenyl ester, (E)- Tiglic acid, allyl ester > B3LYP/6-31G* > 1.6083 debye > -462.499179326 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 40.0335 0.7775 56.5160 1.5345 79.3652 0.8764 110.4712 0.6380 121.7152 0.6652 157.3530 0.0078 185.2295 0.9356 219.7092 0.2140 295.0537 3.7882 302.8626 5.5573 357.3683 2.8092 388.6902 6.5662 433.8566 0.5320 456.6118 2.5771 507.1292 9.1353 646.8664 8.5652 694.6760 3.8268 744.1888 29.2091 815.4750 2.9309 915.0629 2.7414 917.5357 4.8936 952.1766 5.4005 957.7796 41.4152 991.5868 7.4519 1011.9063 49.3391 1038.5748 13.6598 1046.4992 24.8775 1079.3094 0.0298 1085.6204 0.4562 1107.5743 172.0823 1187.9955 64.8186 1195.3319 116.7454 1287.1283 351.1667 1315.9296 33.4508 1325.3127 29.3088 1390.7948 8.0807 1409.5991 12.3642 1440.2234 1.7751 1454.1498 6.6296 1476.8823 3.1574 1507.2085 21.6354 1508.2946 0.9887 1511.6745 13.0074 1513.1011 11.0285 1524.0616 6.1558 1722.1164 88.3069 1733.5476 1.1469 1791.6204 135.4285 3037.5649 23.0538 3059.6147 15.3178 3079.8798 16.0728 3082.2409 25.6415 3109.5609 15.1005 3137.8029 11.1716 3140.7915 9.9721 3150.4527 34.6095 3156.9116 12.9514 3181.1291 5.1332 3190.3738 2.7521 3239.1295 16.8177 > 3.26885 GHz 0.59869 GHz 0.55078 GHz > Gaussian 09, Revision D.01 > Michael Liou $$$$