NIST 08031214523D 1 1.00000 -2380.29272 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 29 0 0 0 0 0 0 0 0999 V2000 7.6095 3.1397 -0.6472 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4452 1.8379 -0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8222 -1.0104 -3.0474 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6073 -2.4316 -2.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9236 -0.3949 0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8568 0.6266 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5863 -0.2354 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1226 2.0298 -0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2034 0.9923 -0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6450 -1.4325 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1437 -2.5331 0.4635 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1593 -1.0565 0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9435 0.0404 1.6635 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8921 -2.5236 -0.9806 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5250 -4.6242 -2.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9153 -3.4617 -3.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8169 -4.7511 -1.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4993 -3.7135 -0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2477 -1.3382 0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8877 0.4879 0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8110 2.9785 -1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1784 1.1669 -0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9217 -1.8861 1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 -0.5363 -0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7637 -5.4226 -3.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6727 -3.3440 -4.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2852 -5.6535 -1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7202 -3.8238 0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 4 1 0 7 10 1 0 10 12 1 0 10 14 1 0 11 12 1 0 12 13 1 0 2 6 1 0 6 5 2 0 5 7 1 0 7 9 2 0 9 8 1 0 2 8 2 0 4 16 2 0 16 15 1 0 15 17 2 0 17 18 1 0 18 14 2 0 4 14 1 0 5 19 1 0 6 20 1 0 8 21 1 0 9 22 1 0 10 23 1 0 12 24 1 0 15 25 1 0 16 26 1 0 17 27 1 0 18 28 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 > 53-19-0 > B3LYP/6-31G* > 3.1825 debye > -2380.29271836 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 26.1516 0.2322 37.3711 0.4951 46.9837 0.1575 59.3429 0.0868 76.2833 0.1237 110.1174 0.8716 134.2648 0.2758 149.8990 0.1772 185.5580 0.9851 202.4335 0.9577 243.2922 0.3031 260.8554 0.3925 290.4724 0.3405 314.8440 0.9765 338.9298 0.1336 364.9907 1.0463 417.1434 9.0846 419.5114 1.7384 429.5772 14.0919 470.5657 12.1320 493.0224 1.3218 512.4995 4.7600 545.0537 7.3482 624.6647 38.4830 648.2003 0.3765 676.5426 5.5728 687.3419 11.8799 716.5071 18.1543 739.8663 21.0730 756.6240 46.5677 761.7158 100.1571 775.8715 40.3647 814.2437 19.7757 834.7577 0.1357 860.9230 6.0709 880.4834 3.0465 900.6994 4.7547 952.3707 0.6818 959.9643 0.1647 960.9524 0.1856 989.2147 0.0124 1031.6590 35.0369 1050.6582 6.1637 1054.9717 36.6467 1085.9884 1.7016 1115.4515 62.8419 1147.6700 5.7662 1159.7607 1.9733 1198.6572 0.0175 1205.7524 0.8385 1213.4084 0.9449 1221.8234 1.0110 1242.5627 4.5789 1272.3721 0.8075 1288.6639 17.9777 1326.0444 0.7112 1336.5278 1.7846 1340.6063 0.9814 1372.9221 0.3789 1405.6426 3.3973 1453.9095 6.1842 1483.0914 12.9353 1522.6594 26.5614 1541.8987 62.9355 1627.2923 2.8201 1629.6283 2.5332 1649.7903 3.6248 1654.6990 8.2158 3073.9942 3.2896 3188.0136 6.3095 3189.7023 5.2026 3201.5665 7.6420 3208.7078 2.0715 3215.2180 15.3826 3218.8621 4.1729 3225.6562 4.1297 3227.0995 6.6614 3233.1299 4.6640 > 0.37544 GHz 0.19537 GHz 0.15842 GHz > Gaussian 09, Revision C.01 > Jeffrey Qiu $$$$