NIST 07021519243D 1 1.00000 -7593.08574 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 3.4077 1.2670 0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6435 -0.1010 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5770 -0.9989 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1033 1.7558 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0313 0.8774 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2738 -0.4956 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2429 -1.3893 -0.1035 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2420 1.3900 0.0928 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2729 0.4964 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0304 -0.8766 -0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1024 -1.7550 -0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4068 -1.2662 -0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6426 0.1018 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5761 0.9997 -0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4331 0.7190 -0.3527 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.8154 2.7126 0.0088 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4340 -0.7182 0.3416 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8163 -2.7118 -0.0197 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8079 -3.4666 -0.4308 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8087 3.4674 0.4198 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2353 1.9547 0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2344 -1.9538 -0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 17 1 0 0 0 0 2 3 2 0 0 0 0 2 1 1 0 0 0 0 3 18 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 19 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 > R317349 > B3LYP/6-31G* > 0.0002 debye > -7593.08574140 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 13.3063 0.0649 38.4109 0.0781 61.5014 0.0000 79.1965 0.1177 81.9120 0.0020 134.6292 0.0000 135.1407 0.0000 143.8148 0.9826 158.5084 0.0334 170.3974 0.0000 175.1051 0.0000 187.2974 0.0000 195.7549 0.1051 219.0883 0.0000 296.3527 0.0000 306.4912 0.0089 320.4406 2.9227 336.4222 0.0000 340.0176 0.7273 354.4827 1.3298 359.4956 0.0000 437.8935 0.4567 480.3394 0.0000 518.6206 0.0000 555.2657 8.8180 556.1363 0.0030 573.8725 33.7124 608.5249 0.0000 614.6744 0.0000 616.8515 1.1855 648.4257 0.0000 696.0959 0.0000 703.9126 0.0866 708.4769 0.0000 720.1429 1.8236 801.9213 88.3400 882.7748 9.2502 883.0020 18.2892 924.7602 0.0000 958.3680 0.0006 962.3094 163.8799 1002.4877 231.4855 1181.0259 0.0000 1203.2619 32.0490 1218.6250 44.1724 1228.0160 0.0001 1261.1038 0.0000 1301.0150 73.3878 1312.8636 3.9851 1340.8553 0.0000 1432.3772 0.0004 1457.6350 445.7144 1482.7170 0.0159 1488.4547 1146.0531 1588.6324 0.0000 1606.9357 59.4516 1640.8283 0.0001 1642.6973 8.6976 3250.6959 2.3545 3251.1899 2.7353 > 0.31369 GHz 0.07770 GHz 0.06227 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$