NIST 07031502433D 1 1.00000 -1057.12098 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 31 31 0 0 0 0 0 0 0 1 V2000 7.7703 2.5903 -1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6425 1.6873 -0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8905 5.4672 -1.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6884 5.4905 -1.5320 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3136 4.0658 -1.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2027 4.0584 -1.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8143 2.6614 -1.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3428 2.6974 -1.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8984 1.5719 -0.6629 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9895 3.6468 -1.6494 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9085 0.4532 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8585 -0.3832 0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3145 2.0784 -0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2600 1.2383 -0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5393 0.0012 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6920 2.3829 -0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9900 2.4512 -2.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5174 3.6464 -0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4579 6.1635 -1.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7369 5.8626 -0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8166 3.3917 -0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5352 3.6930 -2.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 4.7330 -1.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4227 4.4370 -0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3910 1.9693 -0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5537 2.2570 -2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2458 0.8664 -0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9371 0.1473 0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0674 -1.3402 0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0886 3.0313 -1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7236 -0.6533 0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 9 14 1 0 2 11 1 0 11 12 2 0 12 15 1 0 15 14 2 0 14 13 1 0 2 13 2 0 1 16 1 0 1 17 1 0 1 18 1 0 3 19 1 0 3 20 1 0 5 21 1 0 5 22 1 0 6 23 1 0 6 24 1 0 7 25 1 0 7 26 1 0 9 27 1 0 11 28 1 0 12 29 1 0 13 30 1 0 15 31 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. > 2015-07-03 > U307359 > B3LYP/6-31G* > 3.1376 debye > -1057.12097966 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 16.8777 0.0242 35.2014 0.9000 36.5448 0.2069 37.9352 1.1092 63.8233 5.7873 84.3793 3.0998 113.5850 2.4170 125.7990 2.9599 140.6284 0.8861 190.9794 1.7296 211.7966 1.5028 232.8340 1.4626 266.5157 0.1737 314.2757 2.6454 382.4484 1.9302 393.7371 28.2510 416.0962 0.2053 451.1112 4.2021 529.9683 1.6548 535.4756 38.7497 574.9126 20.1096 587.6772 8.9376 639.8554 2.4875 706.9139 11.1726 733.2791 32.9759 743.2440 12.8010 750.9834 8.0352 767.6052 2.3417 789.5288 37.2213 799.3195 0.1177 878.4481 0.0644 917.1454 1.7316 929.5828 9.5212 957.8410 2.9511 962.2625 0.2133 965.7337 21.1849 1014.3250 0.3173 1036.3741 0.9782 1045.1319 9.7370 1055.3877 5.3728 1076.6282 9.7751 1089.9152 0.7990 1093.7905 5.0588 1133.9816 5.8215 1147.7495 10.8039 1187.2320 8.7249 1205.7630 10.9084 1224.4012 109.9671 1266.8057 4.9227 1282.4600 0.7793 1295.4339 30.3339 1325.5535 27.8930 1335.5087 33.1317 1338.6448 20.5582 1355.6176 20.0961 1369.7120 29.9132 1397.0571 0.4698 1423.8302 6.3375 1442.2629 0.1696 1474.6567 182.4191 1497.1804 7.3564 1515.6174 35.1854 1517.0108 4.2246 1518.4987 8.0985 1520.6239 0.8524 1537.3892 23.1222 1538.0025 6.3099 1584.6725 353.9576 1652.4001 99.6990 1666.5872 25.4073 1782.8255 165.5851 3029.5869 8.3845 3043.4920 28.1011 3044.8711 4.4318 3053.2817 32.6866 3067.5318 15.6315 3085.2827 4.9593 3101.1088 18.6136 3101.3568 25.1691 3110.9762 28.7241 3127.6820 17.1783 3160.1914 17.0450 3167.6664 11.9921 3184.4981 16.9604 3203.1804 27.3080 3261.3906 3.9390 3606.9648 14.1056 > 1.93893 GHz 0.13244 GHz 0.12524 GHz > Gaussian 09, Revision D.01 > Sarah Wollman $$$$