1,4-Methanonaphthalene-5,8-diol, 1,2,3,4,9,9-hexachloro-1,4-dihydro- NIST 11121313213D 1 1.00000 -3333.11450 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 23 25 0 0 0 0 0 0 0 0999 V2000 0.0555 2.0711 -1.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0352 0.7333 -1.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6469 0.3271 0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6832 2.5858 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1512 2.1437 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1267 0.7332 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2996 -0.0063 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5111 0.7100 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5354 2.0935 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3466 2.8484 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3757 3.0768 -2.5970 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4367 -0.3817 -2.4185 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2347 -1.2921 0.7308 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3344 4.2914 0.4359 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2586 -1.3690 0.0858 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4773 4.2013 -0.1301 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0847 1.5206 1.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7691 1.5994 2.6770 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6992 1.5632 1.1650 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4485 0.1582 -0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4766 2.6288 -0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1666 -1.7095 0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6065 4.6222 -0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 4 5 1 0 10 9 2 0 5 10 1 0 1 11 1 0 2 1 2 0 2 12 1 0 5 6 2 0 3 13 1 0 1 4 1 0 4 14 1 0 7 6 1 0 7 15 1 0 3 2 1 0 10 16 1 0 8 7 2 0 17 4 1 0 3 17 1 0 6 3 1 0 17 18 1 0 9 8 1 0 17 19 1 0 8 20 1 0 9 21 1 0 15 22 1 0 16 23 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. > 2013-11-12 > 5210-87-7 > 1,4-Methanonaphthalene-5,8-diol, 1,2,3,4,9,9-hexachloro-1,4-dihydro- 1,2,3,4,9,9-Hexachloro-1,4-dihydro-1,4-methanonaphthalene-5,8-diol 5,6,7,8,9,9-Hexachloro-5,8-dihydro-5,8-methano-1,4-naphthohydroquinone Nsc 22203 > B3LYP/6-31G* > 3.3314 debye > -3333.11450416 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 62.3849 0.4937 70.8273 0.0558 85.6966 0.0206 87.8366 0.1721 129.1142 0.0052 140.6128 0.3805 160.1385 0.0286 164.9597 0.0561 168.7838 0.0920 172.2566 0.0341 179.6303 0.1766 190.9026 0.7550 256.2083 2.0444 288.3057 9.5057 289.5990 12.5717 302.2792 5.1078 311.7339 81.6442 349.7405 1.2904 357.3225 0.4108 370.7631 1.1268 379.7824 6.2237 394.7637 79.7980 408.5434 10.6547 452.6289 1.3977 496.0014 6.6200 514.6124 2.1554 534.8169 0.7821 588.1997 17.8458 605.0328 0.9391 650.7080 0.8462 685.4530 42.4861 697.6987 5.9572 702.7603 91.3235 747.9876 76.2379 756.9783 0.5833 803.3513 61.9775 815.1785 34.7192 888.2153 0.9429 894.7358 43.0311 930.3249 0.2450 935.5409 16.8782 940.5316 2.0915 1015.9233 45.7787 1058.7897 19.7935 1082.4226 41.8230 1109.1200 28.8784 1150.6098 69.3270 1169.1972 10.1300 1191.0145 51.9608 1238.0840 207.3730 1280.5343 40.5803 1306.0288 141.3116 1355.4893 31.5528 1411.5404 8.9860 1468.8372 152.0231 1553.5206 178.0804 1660.5314 35.9824 1662.5728 50.4123 1691.0994 11.1823 3176.5215 15.6149 3222.4571 3.5412 3712.5007 113.4514 3754.0615 59.0555 > 0.26172 GHz 0.25693 GHz 0.21785 GHz > Gaussian 09, Revision D.01 > Katherine Hafner $$$$