NIST 06281407153D 1 1.00000 -7593.08712 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 -3.6416 0.1005 -0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4064 -1.2684 -0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0996 -1.7743 -0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5721 0.9811 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2662 0.4953 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0380 -0.8794 -0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2354 -1.3894 -0.1039 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2345 1.3901 0.0930 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0389 0.8802 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2671 -0.4946 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5730 -0.9803 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6425 -0.0997 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4074 1.2692 0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1005 1.7751 0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7266 3.6207 0.4248 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.7751 2.3331 0.5477 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7742 -2.3323 -0.5587 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7257 -3.6199 -0.4358 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8654 -2.6920 -0.0159 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8645 2.6928 0.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6537 0.4831 -0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6546 -0.4823 0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 14 15 1 0 13 16 1 0 2 17 1 0 3 18 1 0 11 19 1 0 4 20 1 0 12 11 1 0 11 10 2 0 10 7 1 0 7 6 1 0 6 3 1 0 3 2 2 0 2 1 1 0 1 4 2 0 4 5 1 0 6 5 2 0 5 8 1 0 8 9 1 0 10 9 1 0 9 14 2 0 14 13 1 0 12 13 2 0 1 21 1 0 12 22 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. > 2014-06-28 > R317052 > B3LYP/6-31G* > 0.0000 debye > -7593.08712254 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 16.2716 0.0621 31.2357 0.0152 57.5209 0.0000 73.0346 0.0212 77.1363 0.0342 115.5362 0.0000 143.7936 0.0000 155.7596 1.3142 157.1452 0.0000 172.8451 0.3943 184.4745 0.0000 186.9870 0.0000 197.7661 0.1374 263.7497 0.0000 267.2005 0.2283 292.9796 0.0000 300.9864 0.0686 314.4703 0.0000 359.4669 0.9551 364.1881 0.0000 410.3384 6.1469 424.2009 1.7136 480.8344 0.0000 508.4379 0.0000 543.0031 30.1756 561.7596 8.9421 562.6071 0.0000 599.1085 0.0000 617.1880 0.0000 620.3375 1.7595 643.1515 0.0000 716.4696 0.0709 718.9797 0.0115 723.6652 0.0000 730.0597 0.0000 838.1986 109.9663 866.0378 0.0007 866.1704 31.8293 907.0584 0.0000 944.6523 89.1128 970.0555 0.0000 999.5529 293.6892 1169.1461 0.0000 1193.3127 28.1911 1222.1752 68.9127 1234.1376 0.0000 1260.2214 0.0000 1304.7769 44.9732 1313.2136 3.4786 1340.6851 0.0000 1429.3836 0.0000 1453.8205 422.4800 1482.2216 0.0000 1487.8853 1095.7117 1590.5223 0.0000 1606.3835 56.3830 1640.4313 0.0000 1643.1431 9.0350 3249.4506 0.0050 3249.4890 4.1217 > 0.24810 GHz 0.10501 GHz 0.07378 GHz > Gaussian 09, Revision D.01 > Sonia Dermer $$$$