NIST 07021517553D 1 1.00000 -5481.57594 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 22 24 0 0 0 0 0 0 0 0999 V2000 3.4057 1.2703 0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6440 -0.0977 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5774 -0.9821 0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0954 1.7723 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0363 0.8728 0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2699 -0.5016 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2399 -1.3966 -0.1051 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2373 1.3842 0.0916 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2703 0.4914 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0319 -0.8822 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1068 -1.7573 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4096 -1.2643 -0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6413 0.1045 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5718 0.9991 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4298 0.7272 -0.3519 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.8061 2.7126 0.0080 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8172 -3.4698 -0.4301 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7657 2.3428 0.5488 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8758 -2.6930 -0.0156 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7480 3.4667 0.4162 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6573 -0.4768 0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2395 -1.9493 -0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 3 2 0 0 0 0 2 1 1 0 0 0 0 2 21 1 0 0 0 0 3 19 1 0 0 0 0 3 6 1 0 0 0 0 4 20 1 0 0 0 0 4 1 2 0 0 0 0 5 4 1 0 0 0 0 6 7 1 0 0 0 0 6 5 2 0 0 0 0 7 10 1 0 0 0 0 8 5 1 0 0 0 0 9 8 1 0 0 0 0 10 11 2 0 0 0 0 10 9 1 0 0 0 0 11 17 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 9 2 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. > 2015-07-02 > R317458 > B3LYP/6-31G* > 0.9169 debye > -5481.57594477 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 15.8388 0.0960 37.2175 0.0000 66.6366 0.0003 83.1997 0.0017 84.2047 0.0862 137.8261 0.1624 142.9396 0.0071 150.8905 1.1251 165.3457 0.0328 176.0296 0.0327 187.2452 0.0044 202.5043 0.0405 206.4320 0.0718 248.7177 0.2544 292.1834 0.0006 309.7178 0.0302 331.7576 0.5220 336.7982 0.0168 350.2146 0.0690 364.9662 1.1525 373.1194 3.7825 438.9068 0.3694 505.5059 0.4621 518.7193 1.2496 550.2357 2.8827 555.2982 5.2721 580.2932 28.9074 608.3449 0.4834 615.8642 0.9995 619.7281 5.7366 639.8921 3.6717 670.1060 1.3803 675.4762 0.0011 705.9088 0.1054 776.0144 28.9764 807.4365 45.7845 858.1665 16.5964 883.4091 13.4782 924.7836 18.3470 959.0379 59.1307 970.4380 73.5979 1008.3204 297.9524 1179.9762 1.0542 1201.0451 31.8134 1220.2635 1.4011 1238.3624 22.5856 1257.1812 4.6546 1303.8293 50.5308 1312.9168 4.4306 1340.7298 2.1355 1440.4812 194.2008 1449.3270 51.2024 1486.5482 1147.6821 1490.9902 172.2705 1588.4787 23.5452 1610.3861 20.7516 1640.5180 18.9441 1645.3928 2.2058 3250.2196 2.2332 3251.0931 2.3857 > 0.28569 GHz 0.10618 GHz 0.07741 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$