Ethanethioic acid, S-[4-(1-methylethyl)phenyl] ester NIST 07121411423D 1 1.00000 -901.03083 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 27 27 0 0 0 0 0 0 0 0999 V2000 6.2556 2.0078 -0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5810 0.6570 -0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9839 2.4339 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2561 2.9755 -1.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6716 -0.2447 0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0722 1.5492 0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4118 0.1995 0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2899 -0.9612 1.3440 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7371 3.5683 -2.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6594 4.0895 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8548 -0.9259 0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8100 -1.9597 0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7560 -0.1761 -0.7212 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5593 0.2992 -0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6982 3.4763 -0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1617 2.3980 -1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9392 -1.2914 0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0976 1.9023 0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4972 4.2127 -2.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4821 2.7790 -3.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8386 4.1760 -2.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4255 4.7363 -0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0612 3.6717 0.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8019 4.7214 0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8555 -2.2341 1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1808 -1.5686 0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9815 -2.8627 -0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 4 9 1 0 4 10 1 0 7 8 1 0 8 11 1 0 11 12 1 0 11 13 2 0 1 2 1 0 2 5 2 0 5 7 1 0 7 6 2 0 6 3 1 0 1 3 2 0 2 14 1 0 3 15 1 0 4 16 1 0 5 17 1 0 6 18 1 0 9 19 1 0 9 20 1 0 9 21 1 0 10 22 1 0 10 23 1 0 10 24 1 0 12 25 1 0 12 26 1 0 12 27 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. > 2014-07-12 > U353047 > Ethanethioic acid, S-[4-(1-methylethyl)phenyl] ester > B3LYP/6-31G* > 0.6736 debye > -901.030828044 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 29.8301 0.1910 36.4801 0.2984 59.6473 2.3686 63.0207 1.0472 75.2829 1.8044 113.4324 0.9355 181.0682 0.7605 221.8865 1.2312 240.3116 0.0435 248.0883 1.7465 265.3729 0.4510 306.5434 0.9798 335.1621 0.9110 381.9660 0.5893 415.5255 0.9409 422.1009 0.5980 494.8443 0.5657 506.7891 4.3497 526.8114 4.1002 565.3379 10.2655 606.8288 71.2845 635.0631 14.5099 651.8531 0.1394 742.8405 1.3585 779.7432 1.3762 842.5065 20.8266 846.8858 7.7921 903.8131 0.6685 943.0250 0.9976 962.8507 0.6599 964.5826 0.4581 972.0795 73.3877 973.3952 4.5711 1033.3407 10.5368 1035.6321 9.9472 1082.3496 17.1765 1114.8361 38.1030 1131.6092 1.0335 1137.0913 148.3575 1142.1694 12.6655 1186.7658 1.1010 1222.1038 0.8683 1244.6320 0.3327 1323.3309 4.9063 1337.2338 1.0725 1361.9097 2.7586 1392.8411 5.0545 1412.7911 15.7860 1426.9820 2.5404 1446.3317 0.0327 1457.3079 12.5925 1493.5693 11.6012 1503.6214 9.3119 1517.8390 0.0549 1521.7867 2.3743 1532.9597 9.6425 1535.8868 1.1113 1545.8018 20.1729 1619.0880 0.2608 1655.2781 2.6593 1817.9537 200.5934 3032.4160 17.5879 3044.3612 25.2679 3048.6386 31.7507 3062.4294 1.8095 3108.3791 0.9898 3114.6217 83.1784 3120.3287 25.4404 3122.7976 29.6021 3133.4979 5.1876 3160.9651 7.0117 3180.0952 15.3635 3187.3273 15.3008 3208.3263 9.2907 3223.5229 4.8173 > 1.90577 GHz 0.30657 GHz 0.28933 GHz > Gaussian 09, Revision D.01 > Sarah Pan $$$$