NIST 08031215053D 1 1.00000 -2513.37336 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 36 36 0 0 0 0 0 0 0 0999 V2000 6.4810 1.5889 -0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2286 2.8772 -0.9962 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8357 4.0640 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4253 4.4116 -0.1570 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7667 5.2872 -0.9835 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6654 6.1770 -1.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0119 0.6699 0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3362 -0.5125 0.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1225 -0.7695 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5748 0.1264 -1.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2612 1.3067 -1.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9949 3.3469 -2.3229 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1942 3.8204 1.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5369 3.3932 1.5806 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5545 5.3660 -0.9993 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4482 7.4596 -0.8534 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2598 -2.2996 0.2182 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3566 -2.6048 -0.8943 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1538 -1.8187 1.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2118 -3.2761 0.7541 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4616 -2.8864 2.0479 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9050 -1.3792 2.6777 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3148 -0.8490 1.2864 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7282 6.8985 -3.2046 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.3007 2.7066 -0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4196 4.9205 -0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7764 3.8379 0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4705 5.6023 -2.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9599 0.8850 0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7486 -1.2382 1.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6395 -0.1087 -1.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8590 2.0090 -2.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2582 2.6519 -2.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9720 4.7334 1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 3.0171 1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1190 4.1603 1.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 2 12 1 0 1 2 1 0 3 13 1 0 13 14 1 0 3 4 1 0 5 15 2 0 6 16 1 0 9 17 1 0 17 18 2 0 4 5 1 0 17 19 1 0 17 20 2 0 2 3 1 0 19 21 1 0 19 22 1 0 19 23 1 0 5 6 1 0 6 24 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 1 11 2 0 2 25 1 0 3 26 1 0 4 27 1 0 6 28 1 0 7 29 1 0 8 30 1 0 10 31 1 0 11 32 1 0 12 33 1 0 13 34 1 0 13 35 1 0 14 36 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. > 2012-08-03 > 309-18-2 > B3LYP/6-31G* > 5.8512 debye > -2513.37335555 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 17.6003 0.6975 22.6139 0.9265 24.4651 0.6366 37.1872 0.1272 40.8245 0.1009 46.2572 0.1935 60.0713 0.5580 73.6865 1.5251 81.0896 0.4640 95.3717 1.7527 129.6181 2.3759 137.3694 1.1390 172.4409 4.4974 187.9816 1.5230 190.1636 6.6162 205.2632 0.2496 219.4570 1.2857 238.9063 0.2691 245.2621 0.0400 268.9594 8.9474 276.4668 13.2698 297.4397 1.4214 312.3856 2.4460 314.0453 15.0740 323.0851 121.9817 331.4085 60.3151 343.9048 86.0372 369.0242 0.3919 415.1355 15.5979 419.1810 2.7517 436.4126 8.8728 456.3525 2.1735 499.7897 49.9542 519.0024 2.3043 534.8130 11.1516 546.4398 0.2857 547.0983 1.6014 571.2688 65.6392 602.5251 54.6971 605.4326 68.4005 629.6041 96.4417 642.8974 6.4381 651.6242 150.1843 721.3138 71.2685 749.7493 21.5113 762.8701 32.4894 781.0445 15.9749 796.1749 31.1028 821.0746 71.9893 866.2070 30.2044 870.0422 1.7713 877.0695 6.8116 905.9315 1.6784 989.4173 0.4073 995.3953 1.3077 1028.8129 68.6360 1032.5690 15.1956 1057.5404 5.4999 1076.5803 124.7316 1082.1317 28.1165 1107.7789 37.1336 1129.5589 177.6614 1144.2330 4.7118 1149.0635 3.2841 1193.0585 106.3864 1199.8178 82.5064 1217.3460 5.6984 1221.2657 2.6286 1237.1784 57.5368 1243.6029 135.7645 1261.5627 36.6479 1266.3363 261.0107 1304.8432 112.2635 1321.4861 14.1250 1338.3349 127.8110 1346.5857 35.0154 1347.6334 23.4595 1361.0532 22.2295 1389.7162 157.0725 1400.8379 26.5750 1407.9890 14.9566 1412.8712 9.8740 1440.3922 26.2691 1460.4445 21.5275 1512.2843 49.7917 1531.7801 4.0956 1536.9017 2.2260 1626.8545 0.9630 1651.9436 17.3546 1814.0787 303.4759 3048.4453 25.0598 3050.4648 26.6333 3095.5440 3.7522 3113.0866 33.6583 3194.7285 4.5848 3204.2193 0.7397 3220.8925 0.7691 3232.6752 0.6045 3235.0108 1.1740 3572.3165 17.5243 3744.6718 28.6016 3746.0013 27.8726 > 0.37116 GHz 0.07790 GHz 0.07363 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$