NIST 08071401053D 1 1.00000 -1560.65675 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 39 40 0 0 0 0 0 0 0 0999 V2000 1.2901 0.5082 1.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2475 -0.4432 1.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4455 -1.7082 1.6283 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6739 -2.1360 1.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8137 -1.2726 1.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5660 0.0792 1.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7923 1.3157 1.6479 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1419 -1.7916 2.1369 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1034 -1.2086 1.6435 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2581 -2.8305 2.8168 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7496 -3.4366 2.3256 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0831 -0.1020 0.9725 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5101 0.9877 0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1913 -0.9577 1.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8519 -1.8187 0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5144 1.5814 -0.4779 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6774 1.3222 0.1481 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9025 2.6973 -1.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0020 3.9942 -0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1919 -2.9315 -0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8174 -3.7303 -1.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1130 -3.4301 -1.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7768 -2.3244 -0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1477 -1.5223 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1107 1.5487 1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8836 -3.9527 2.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6016 -3.7880 2.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7595 -1.5764 2.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9263 -0.2837 1.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1087 2.7393 -2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8490 2.4502 -1.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2327 4.8199 -1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7997 3.9335 0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0569 4.2235 -0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1849 -3.1631 0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2945 -4.5904 -1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6008 -4.0544 -2.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7836 -2.0813 -1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6582 -0.6512 0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 2 12 1 0 0 0 0 3 2 2 0 0 0 0 4 11 1 0 0 0 0 4 3 1 0 0 0 0 5 8 1 0 0 0 0 5 4 2 0 0 0 0 6 7 1 0 0 0 0 6 5 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 20 1 0 0 0 0 15 24 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 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. > 2014-08-07 > 116403-17-9 > B3LYP/6-31G* > 3.7029 debye > -1560.65674691 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 16.3578 0.3848 25.6649 0.0810 37.4283 0.2232 37.8164 0.7668 48.7525 0.1364 58.5627 2.1089 65.2511 1.1873 91.8590 3.3710 104.1156 0.1594 120.9090 1.8976 151.4989 0.1424 181.8038 0.9554 200.9000 1.1599 211.7850 2.3747 218.0591 5.4447 236.5122 3.2739 238.0130 0.9835 266.5528 17.4540 305.7839 22.8257 320.9090 149.0124 331.0843 21.3160 366.5203 22.1674 367.9051 4.5846 397.5050 6.6912 417.7562 1.1320 418.9312 9.6991 430.8606 9.8796 453.4561 4.6252 476.7199 4.3636 511.2858 17.3890 558.8523 12.0298 591.1489 9.8561 600.7590 0.9777 612.7867 2.4513 622.7727 11.7415 636.1844 0.4408 661.0286 18.3647 692.8377 11.9501 714.5458 32.7636 727.7376 5.1813 738.4026 5.2032 763.6527 26.5508 774.0171 21.4457 778.3639 2.3784 807.1870 6.4853 831.9822 7.2186 836.9828 18.6489 844.8067 14.2790 864.3172 0.2890 878.4598 31.5189 885.3625 16.0495 924.8449 44.3156 945.2995 12.0931 973.7267 0.0976 995.9760 25.4410 999.6250 14.9692 1020.1858 0.6522 1028.5245 28.3146 1037.5174 30.2225 1060.0570 3.8289 1113.8873 13.6562 1118.9387 2.2053 1134.6541 22.8026 1146.0838 209.3931 1180.2344 40.7194 1193.2163 1.1328 1210.1654 68.6353 1215.6957 5.0680 1224.8431 280.8270 1229.6690 12.0891 1276.0894 541.6088 1330.3711 311.5005 1341.1902 280.6966 1345.7811 93.2274 1365.8683 43.9834 1368.9838 80.9406 1377.3107 8.9331 1401.7856 185.4325 1415.8166 15.4935 1429.2770 53.9341 1446.4628 18.2726 1470.9545 154.1961 1487.7244 74.3967 1503.3889 8.2114 1506.2279 11.2386 1516.1155 16.0659 1519.7837 12.4234 1536.5533 13.1338 1547.0556 11.9975 1561.7810 27.1192 1611.5670 809.0943 1635.0776 76.4399 1645.4892 0.2445 1653.0820 678.2061 1665.6619 13.6783 1797.9574 329.9847 3061.6089 13.6552 3102.9160 17.9427 3119.7382 13.6134 3126.8026 28.0253 3144.8567 7.3115 3165.4565 18.1972 3180.0433 1.3594 3180.6394 0.0984 3190.4300 12.2386 3202.2895 30.6686 3211.5265 17.7957 3214.7745 6.9654 3308.1077 4.6897 3580.8651 105.8632 3718.0532 94.7376 > 0.30546 GHz 0.14380 GHz 0.10388 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$