3-Thiopheneacetic acid, methyl ester NIST 07301310173D 1 1.00000 -820.19142 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 18 18 0 0 0 0 0 0 0 0999 V2000 -5.3582 -2.0832 -1.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0101 -0.7558 -0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8372 -2.3118 -1.8659 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7492 -2.0066 -1.1279 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0164 -2.9621 -3.0363 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3801 -3.2900 -3.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7671 -0.0776 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9959 1.3852 0.4767 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6291 1.0878 -0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7783 -0.0761 -1.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8108 -2.2114 -2.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0387 -2.9096 -0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3384 -3.8132 -4.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8113 -3.9317 -2.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9823 -2.3817 -3.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7381 -0.3548 0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8053 1.7879 -0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0392 -0.4483 -1.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 1 3 1 0 0 0 1 11 1 0 0 0 1 12 1 0 0 0 2 7 2 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 6 13 1 0 0 0 6 14 1 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 9 8 1 0 0 0 9 10 2 0 0 0 9 17 1 0 0 0 10 2 1 0 0 0 10 18 1 0 0 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. > 2013-07-30 > 58414-52-1 > 3-Thiopheneacetic acid, methyl ester > B3LYP/6-31G* > 1.9980 debye > -820.191422912 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 24.6429 0.7670 42.7472 0.2962 76.1786 0.0701 126.4432 0.2250 175.6558 4.2523 249.9359 3.3207 271.3869 3.1961 310.1289 9.2551 418.5007 6.4267 459.6883 0.4800 530.3704 5.1032 620.1150 5.3838 635.7204 12.5000 678.3776 6.9335 687.1277 5.0382 772.5510 53.0503 817.2609 10.8058 842.7519 4.8816 853.2577 21.8984 875.4010 10.6581 896.1457 0.5491 950.9087 4.9879 968.0149 8.1539 1052.5986 26.6066 1121.4763 5.0492 1165.9667 137.0830 1184.8221 1.2115 1187.6168 2.6758 1218.2999 3.3058 1272.8379 24.5856 1302.1193 231.2664 1339.3596 35.5131 1430.3521 5.4192 1478.0031 10.8148 1491.7492 4.9823 1500.1226 11.5045 1512.7692 6.1031 1524.4346 8.1760 1603.3251 1.8089 1834.7959 229.7975 3067.0972 12.9978 3076.2996 31.3130 3142.2665 6.1698 3151.8766 21.1888 3182.1556 16.2749 3232.3337 1.8635 3265.0629 0.6209 3272.2195 0.9517 > 2.66457 GHz 0.60267 GHz 0.54337 GHz > Gaussian 09, Revision D.01 > Jennifer Skerritt $$$$