1,1'-Biphenyl, 2,2',3,3',4,4',5,6,6'-nonachloro- NIST 06291315293D 1 1.00000 -4599.61047 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 22 23 0 0 0 0 0 0 0 0999 V2000 6.0326 1.8526 0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5858 0.6059 0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9931 1.9687 -0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6417 3.2990 0.9762 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0779 -0.5449 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8689 0.4876 1.7193 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0490 -0.4538 -0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7125 -2.1245 0.3048 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5194 0.7916 -1.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2282 0.8592 -2.4921 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4129 3.3003 -1.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9436 4.0593 -2.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4016 5.3075 -2.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2996 3.4298 -3.0127 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3076 5.8066 -1.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0749 6.2293 -3.7667 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7625 5.0592 -0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6281 7.3490 -2.1438 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3197 3.8133 -0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4111 5.6741 0.2199 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6535 2.8774 0.9540 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.3494 -1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 2 6 1 0 3 11 1 0 5 8 1 0 9 10 1 0 12 14 1 0 13 16 1 0 15 18 1 0 17 20 1 0 19 21 1 0 1 2 1 0 2 5 2 0 5 7 1 0 7 9 2 0 9 3 1 0 1 3 2 0 11 12 1 0 12 13 2 0 13 15 1 0 15 17 2 0 17 19 1 0 11 19 2 0 7 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. > 2013-06-29 > 52663-79-3 > 1,1'-Biphenyl, 2,2',3,3',4,4',5,6,6'-nonachloro- 2,2',3,3',4,4',5,6,6'-Nonachlorobiphenyl 2,3,4,5,6,2',3',4',6'-Nonachlorobiphenyl 2,3,4,6,2',3',4',5',6'-Nonachlorobiphenyl > B3LYP/6-31G* > 0.9708 debye > -4599.61047141 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 24.0537 0.0198 31.8534 0.0015 32.2071 0.0071 68.2015 0.0012 73.7608 0.0081 77.1080 0.0041 94.1434 0.0005 99.0651 0.0025 135.1255 0.0082 166.4284 0.4313 198.7362 0.1848 205.8202 0.1041 219.7320 0.2021 221.1508 0.1272 222.6171 0.0259 224.8291 0.0071 236.3740 0.0052 249.0500 0.0295 292.4427 0.2013 323.2935 0.0820 329.7708 0.2481 348.0592 0.0009 349.5742 0.0667 377.1794 0.0608 380.1943 0.2840 382.4807 0.0918 387.3812 0.1452 492.7894 23.4480 541.7232 0.4652 552.3300 2.1004 587.4404 2.1076 590.4940 47.5683 606.5518 0.0012 655.3149 6.8901 658.5643 10.3126 687.0736 56.1570 697.2332 5.7704 743.1900 5.5933 756.1322 16.0948 815.6820 85.1867 833.4878 28.3347 874.9180 13.6374 878.5247 0.0011 925.7166 3.1498 1070.6146 14.8910 1132.8642 9.5681 1185.5500 6.3655 1201.0189 45.5144 1270.2858 27.5880 1272.5652 0.5265 1290.0286 0.8132 1357.7780 133.7917 1362.0738 184.4257 1395.8283 137.8373 1466.2375 30.3675 1548.1618 0.0410 1569.4695 33.4856 1577.6939 13.7080 1609.0007 35.4288 3248.7629 2.0110 > 0.26635 GHz 0.09888 GHz 0.09331 GHz > Gaussian 09, Revision D.01 > Michael Liou $$$$