NIST 07031506353D 1 1.00000 -5021.98773 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 3.4000 1.2757 0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6462 -0.0929 0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5806 -0.9955 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0950 1.7608 0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0402 0.8727 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2738 -0.5001 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2434 -1.3964 -0.1026 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2395 1.3885 0.0942 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2677 0.4950 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0289 -0.8802 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1023 -1.7540 -0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4060 -1.2656 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6409 0.1030 -0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5713 0.9988 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8121 2.7129 0.0099 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2852 0.6772 -0.3468 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -3.6176 -0.4411 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8302 -2.7084 -0.0187 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2936 -0.6629 0.3345 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2336 1.9582 0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8832 2.8219 0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2363 -1.9499 -0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 19 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 1 2 0 0 0 0 4 21 1 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 16 1 0 0 0 0 13 14 1 0 0 0 0 14 15 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. > 2015-07-03 > R172215 > B3LYP/6-31G* > 1.2147 debye > -5021.98772892 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 17.7033 0.0321 43.4720 0.4768 72.4772 0.1308 81.1284 0.1443 103.9316 0.6320 143.7416 0.7795 151.6032 0.1387 173.9540 0.0156 176.0726 0.0159 200.7821 0.0562 207.7216 0.0392 266.5528 0.1608 268.0484 0.0228 288.2702 0.0307 298.4989 0.0078 342.9041 0.5982 362.4731 0.1809 378.8782 2.7387 414.1841 3.1572 459.8724 2.0080 499.0411 0.6082 530.4849 0.3548 537.9202 22.5766 558.8314 5.2763 575.1853 1.9721 593.2635 0.7101 619.1700 1.0833 620.7802 0.0521 682.1969 6.8110 684.2598 0.2767 718.4901 1.0555 720.1589 0.3390 786.0092 31.6025 816.7940 32.8761 875.4085 36.4151 883.3535 13.8590 934.2625 0.1167 943.6498 153.5255 972.0091 16.6296 984.3235 193.5219 1150.1160 7.5442 1182.5048 8.1386 1204.4424 17.4372 1222.2724 47.4286 1232.4797 9.6543 1265.6193 0.3639 1314.2683 0.1651 1328.7752 161.4199 1342.3829 25.0875 1438.1407 55.5000 1465.6473 219.7563 1483.6704 672.3658 1507.4782 434.5337 1600.4251 19.2254 1611.1506 24.4792 1648.4093 15.4810 1657.0653 1.4480 3227.4857 0.5189 3240.1709 0.0936 3250.0983 2.2450 > 0.31484 GHz 0.13562 GHz 0.09479 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$