NIST 08021412073D 1 1.00000 -2679.96420 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 30 31 0 0 0 0 0 0 0 0999 V2000 5.6245 0.6769 -1.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2448 0.7981 -2.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4051 0.3623 -0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9294 -0.1742 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3211 -0.2887 0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1723 0.1296 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4230 -2.0165 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3031 -2.3510 -1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2105 -1.4284 -1.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4060 -0.1861 -0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6722 0.1336 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2487 -0.7775 0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6958 1.2143 -3.1305 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0087 -0.9680 1.7874 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1319 -1.8325 -2.9841 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9225 1.6860 0.9657 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1269 -0.6644 1.2001 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9276 -0.4984 1.9014 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1311 0.1919 1.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5980 0.5584 3.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2192 0.0567 4.2096 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5439 1.5193 3.0970 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8314 1.2129 -2.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3285 0.4209 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2453 0.0343 -0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1336 -2.7106 0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1678 -3.3143 -1.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1191 0.5217 -1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0259 1.0933 1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8742 1.6738 4.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 5 14 1 0 9 15 1 0 11 16 1 0 4 17 1 0 12 18 1 0 17 19 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 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 7 12 2 0 12 11 1 0 11 10 2 0 10 9 1 0 9 8 2 0 7 8 1 0 2 23 1 0 3 24 1 0 6 25 1 0 7 26 1 0 8 27 1 0 10 28 1 0 19 29 1 0 22 30 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. > 2014-08-02 > 100541-30-8 > B3LYP/6-31G* > 1.7267 debye > -2679.96419857 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 12.9296 0.2319 17.2463 0.1559 21.5341 0.2043 41.5257 0.3916 46.7017 0.6546 52.6728 2.2851 72.0192 0.1848 114.3099 0.5031 120.7815 0.3754 173.1903 0.1381 174.1346 0.0176 187.6082 0.4752 190.6289 0.5636 206.3386 1.5120 236.7481 1.7023 247.0361 0.1431 283.1122 2.7896 329.8826 0.1190 342.0436 1.9267 377.6369 2.1860 396.7443 3.4771 398.2583 0.5855 415.1347 1.5604 438.9227 11.5128 460.7976 5.3932 465.5800 5.8157 508.7998 7.7089 521.2107 3.9906 550.1164 15.2312 570.0364 2.3492 592.1065 5.9414 601.2255 57.8142 627.2265 34.5562 667.9857 15.2947 679.0250 13.4391 705.7426 22.5627 717.1334 4.3437 742.5465 45.1680 758.2695 63.6857 783.5977 82.1387 829.6115 20.7299 841.3011 4.5689 870.7510 18.7587 878.2057 3.7579 879.7672 26.1539 883.1069 16.7692 946.6103 11.0405 959.3530 4.7994 964.3465 38.7844 1006.9835 290.6290 1075.1342 85.3584 1078.7772 47.8269 1116.1546 214.8724 1121.3156 115.3067 1128.9545 163.8360 1167.7556 4.9627 1174.2999 29.3785 1178.9576 71.5063 1258.0933 186.7143 1275.8395 13.0482 1285.7659 56.6189 1304.5582 95.4093 1322.2405 1.7397 1324.5321 5.8344 1328.1347 35.2259 1392.0611 22.8325 1424.4095 12.9727 1425.9476 13.2442 1437.8727 1.9733 1516.4750 174.3136 1521.0629 236.6512 1614.9029 6.1587 1617.8108 8.9107 1636.9804 10.4113 1638.4267 10.9347 1885.3443 300.6070 3087.3081 12.3022 3213.1703 3.0816 3227.2386 0.9858 3233.3084 0.5655 3239.5867 0.0506 3241.3066 0.3316 3241.5804 0.6345 3690.0398 73.4816 > 0.23686 GHz 0.12730 GHz 0.09733 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$