Acetic acid, 2-(phenylthio)-, ethyl ester NIST 06291303343D 1 1.00000 -936.93651 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 25 25 0 0 0 0 0 0 0 0999 V2000 7.0550 -0.4188 -0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4706 -0.2304 0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4281 0.0921 -1.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2734 0.4909 0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2151 -0.8019 2.1888 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6703 1.0214 -0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2403 0.8176 -1.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7613 -3.4308 -0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1982 -2.0794 0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7638 -2.1473 0.4229 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3476 -2.5311 1.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8359 -2.4914 1.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0879 -2.8526 2.5532 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9949 -0.9532 -0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8828 -0.0660 -2.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8120 0.6249 1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7423 1.5790 -0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7628 1.2205 -2.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8292 -3.3332 -0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6481 -4.1578 0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2538 -3.8099 -1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3187 -1.3350 -0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6662 -1.7150 1.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5453 -3.1494 2.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3536 -2.8161 0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 5 12 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 2 0 1 2 1 0 2 4 2 0 4 6 1 0 6 7 2 0 7 3 1 0 1 3 2 0 1 14 1 0 3 15 1 0 4 16 1 0 6 17 1 0 7 18 1 0 8 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 12 24 1 0 12 25 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. > 2013-06-29 > 7605-25-6 > Acetic acid, 2-(phenylthio)-, ethyl ester Acetic acid, (phenylthio)-, ethyl ester (Phenylsulfanyl)acetic acid ethyl ester (Phenylthio)acetic acid ethyl ester > B3LYP/6-31G* > 2.9537 debye > -936.936511867 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 19.2643 0.5931 31.2341 0.5400 43.8300 0.5646 74.3261 1.3975 96.4122 0.6215 127.7596 0.3391 167.1862 1.6740 211.5582 0.8212 231.2748 2.0954 302.1939 3.7006 324.0562 5.0663 393.9748 8.4266 410.4617 0.4078 420.0062 0.7478 458.2127 3.7473 491.3846 6.9758 585.3297 4.0429 631.0930 0.6978 698.4716 3.5346 707.1070 13.3863 709.1169 12.4746 758.2236 39.7976 784.0118 5.4956 797.0259 4.7349 847.4116 8.8597 860.2341 0.2869 925.1684 3.2972 930.6623 6.6764 936.9806 6.9244 975.6178 0.0466 998.7278 0.3056 1014.5053 1.4025 1053.2782 27.7603 1054.3472 43.8537 1109.1971 9.6692 1111.8602 3.3364 1128.9121 18.9241 1155.6065 141.3384 1193.9340 0.1775 1208.6966 6.2795 1219.8275 1.1789 1278.9032 21.1805 1301.6551 252.1555 1332.0463 3.7063 1343.5047 27.6204 1367.3072 0.2628 1419.2348 4.8838 1442.1751 10.2684 1474.5550 13.4106 1488.5108 6.9495 1516.1312 10.3253 1518.0479 4.7159 1530.5503 30.8410 1536.6098 6.8392 1634.0271 0.8957 1645.5537 20.1704 1825.1383 251.1051 3061.1243 16.9168 3096.9126 19.2783 3109.4758 4.1753 3127.1797 24.2789 3140.7449 6.9789 3160.5984 21.8485 3174.7127 0.8568 3183.4169 1.2671 3191.3120 11.8670 3203.0426 19.5300 3211.8766 20.2749 3225.0382 5.5238 > 1.37347 GHz 0.36588 GHz 0.29991 GHz > Gaussian 09, Revision D.01 > Michael Liou $$$$