NIST 07181416203D 1 1.00000 -2465.86572 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 26 27 0 0 0 0 0 0 0 0999 V2000 2.7454 3.8451 -2.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3379 3.3133 -3.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0992 4.1751 -4.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2704 5.5493 -4.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6699 6.0804 -3.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9092 5.2186 -2.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6433 1.2367 1.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9319 2.1026 0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3268 1.5933 -0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4127 0.2441 -0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1305 -0.6174 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7494 -0.1206 1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6590 -1.1615 2.3856 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.2338 -2.3037 -0.2745 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6685 2.4600 -1.2172 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0418 2.7438 -0.9007 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3158 1.4936 -1.1012 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9452 3.4776 0.3577 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9691 6.6329 -5.7205 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1998 2.2433 -3.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 3.7890 -5.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7867 7.1521 -3.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2082 5.6054 -1.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1249 1.6069 2.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8425 3.1562 1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9267 -0.1303 -1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 12 13 1 0 11 14 1 0 9 15 1 0 15 16 1 0 16 1 1 0 16 17 2 0 16 18 2 0 4 19 1 0 7 12 2 0 12 11 1 0 11 10 2 0 10 9 1 0 9 8 2 0 7 8 1 0 1 6 2 0 6 5 1 0 5 4 2 0 4 3 1 0 3 2 2 0 1 2 1 0 2 20 1 0 3 21 1 0 5 22 1 0 6 23 1 0 7 24 1 0 8 25 1 0 10 26 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. > 2014-07-18 > 13631-45-3 > B3LYP/6-31G* > 3.8590 debye > -2465.86572296 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 7.9072 0.2376 21.9401 0.0320 27.6309 0.0167 34.8850 0.2330 66.9853 0.6416 126.6409 2.7665 134.1619 0.2472 148.9569 2.8062 189.9746 0.2355 202.4251 0.1219 221.1335 0.2806 248.8589 1.3274 288.0452 0.2440 310.4833 6.8974 323.4017 2.7587 350.6110 0.2861 397.9531 5.7317 417.2151 0.0178 442.8210 28.7713 450.9678 3.8633 458.0510 17.3887 472.9850 8.6883 487.1119 20.2499 513.7002 6.0629 516.5220 12.4216 578.3030 40.0418 617.9047 100.0397 638.6631 0.2416 660.1099 13.7727 689.4476 107.8115 700.6507 1.0075 712.1170 14.1414 727.7735 217.1335 772.1408 269.3331 831.1875 28.4436 840.2154 23.4905 841.9027 0.1125 886.1455 24.5691 909.2940 199.3553 953.1370 0.5814 973.6244 0.1217 976.9250 0.0067 1028.5886 22.6874 1046.9064 47.8503 1093.9120 76.9407 1108.7546 92.7793 1139.3852 9.5328 1139.7826 68.1911 1160.6392 150.8127 1163.6733 5.4587 1211.2377 11.4088 1220.0532 91.2956 1281.6872 35.8814 1324.9326 1.2043 1327.1930 31.7462 1340.3114 58.9420 1353.5443 40.4194 1424.5039 15.6033 1438.1543 20.4673 1506.9811 191.6471 1523.1708 32.7074 1620.3710 15.9580 1628.6491 2.7623 1635.0532 65.0515 1635.9687 25.2219 3226.1290 0.0495 3227.0903 1.3128 3227.2488 0.7790 3238.3837 0.0062 3239.4925 2.3858 3243.9548 0.3287 3249.5938 0.8167 > 0.77278 GHz 0.09247 GHz 0.08864 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$