NIST 07101513433D 1 1.00000 -1683.92889 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 38 40 0 0 0 0 0 0 0 0999 V2000 0.1517 -4.7205 0.4168 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2034 -5.5430 1.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2981 0.4810 1.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8174 1.3110 0.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9765 1.8169 -0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9482 0.1366 1.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0908 0.5885 0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6220 1.4675 -0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5905 2.1374 -1.5774 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3426 0.2013 0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2922 1.2946 0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9633 2.2330 -0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8742 3.2292 -1.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1186 3.3144 -0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4311 2.4039 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5322 1.4135 0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8054 -1.0511 0.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0330 -2.3148 1.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5331 -3.4590 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9839 2.5191 1.3691 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6317 -6.8058 1.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1422 -5.2873 2.1964 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9821 -4.9309 -0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9392 0.1116 2.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8678 1.5885 0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3628 2.4984 -1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5403 -0.4826 2.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6056 3.9484 -1.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8254 4.0880 -0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7877 0.7316 1.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8836 -1.1922 0.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0397 -2.1640 0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1685 -2.6469 2.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5997 -3.6272 0.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4015 -3.1935 -0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 -6.9125 0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0834 -6.8096 2.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0317 -7.6740 1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 10 17 2 0 17 18 1 0 18 19 1 0 19 1 1 0 15 20 1 0 2 21 1 0 2 22 2 0 10 11 1 0 11 16 2 0 16 15 1 0 15 14 2 0 14 13 1 0 13 12 2 0 11 12 1 0 12 9 1 0 9 8 1 0 8 5 1 0 5 4 2 0 4 3 1 0 3 6 2 0 6 7 1 0 10 7 1 0 8 7 2 0 1 23 1 0 3 24 1 0 4 25 1 0 5 26 1 0 6 27 1 0 13 28 1 0 14 29 1 0 16 30 1 0 17 31 1 0 18 32 1 0 18 33 1 0 19 34 1 0 19 35 1 0 21 36 1 0 21 37 1 0 21 38 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. > 2015-07-10 > R310239 > B3LYP/6-31G* > 4.8193 debye > -1683.92889207 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 16.5200 2.0265 21.5283 2.5977 41.2371 3.7440 47.0450 4.8857 49.1579 3.3650 56.0940 2.1901 87.2130 1.0455 99.8092 2.1617 127.0440 0.2303 138.0262 0.5972 170.2040 0.8635 183.0865 0.9273 217.8270 0.4792 254.7090 0.4584 272.9208 1.4977 289.9657 6.1913 298.1043 2.0018 324.0184 1.2746 351.8527 6.9751 388.4358 4.4234 397.7793 12.9840 402.4133 78.9746 419.3593 6.7653 435.0758 3.3073 457.0322 0.3600 469.3661 5.1138 489.7366 6.4603 511.6902 4.6637 535.4320 10.1467 560.5244 10.8884 612.1645 2.3904 625.9035 0.4263 645.1305 1.5567 657.3536 3.2709 678.9379 3.5046 691.6000 2.4389 723.5940 0.7872 740.5492 6.9863 756.2521 10.6050 773.7866 39.2209 786.2495 4.0650 800.1811 10.2717 823.5813 27.4887 870.5469 8.1575 884.8908 1.7739 903.3865 16.6389 917.1289 5.7760 950.3352 11.1505 952.8641 0.9647 959.6829 12.6970 987.2849 0.2327 1002.2523 15.9538 1029.1016 8.8521 1054.7275 2.8952 1063.4868 23.8088 1068.6555 7.5391 1079.7349 10.5341 1086.2722 4.1944 1112.7298 14.6411 1122.9826 54.0301 1143.4379 1.2630 1154.7224 7.4831 1168.0385 0.5778 1196.3955 1.5389 1200.9928 9.0649 1240.7165 3.5326 1262.9193 1.7495 1286.8332 155.7295 1295.2657 16.4861 1298.1264 3.3480 1325.9533 6.1509 1332.5156 7.4345 1340.1842 5.0124 1356.7936 21.0486 1399.8874 0.6948 1422.0294 31.2798 1427.2403 5.6504 1440.8248 23.4879 1482.3755 23.1794 1497.7032 1.9347 1499.9154 89.7271 1501.0925 4.9656 1512.1676 14.2080 1514.7481 15.6334 1515.0919 7.3583 1555.7114 253.4701 1602.9330 7.5864 1619.8608 5.6808 1630.8800 4.3172 1647.5599 11.1130 1694.4771 0.5944 1781.6200 200.4502 3038.0649 4.0041 3063.3198 9.8634 3075.6364 27.5314 3102.5011 3.2626 3130.0985 9.5680 3137.9285 19.0335 3141.8243 6.8637 3150.7527 15.2648 3189.0050 0.3354 3199.1172 6.3280 3202.7876 4.1764 3208.9466 22.5593 3217.6086 17.4158 3226.2495 0.6073 3229.1535 3.7066 3634.0909 15.9471 > 0.26120 GHz 0.14050 GHz 0.10056 GHz > Gaussian 09, Revision D.01 > Yvonne Niyonzima $$$$