Benzenamine, 2,6-diiodo-4-nitro- NIST 11071316233D 1 1.00000 -513.72232 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 16 16 0 0 0 0 0 0 0 0999 V2000 6.3455 1.8391 -0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8637 0.5952 -0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9614 2.0014 -0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0425 -0.5285 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0102 0.3902 -0.3357 I 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -0.2969 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5644 -1.7386 0.2504 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1015 0.9378 -0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2694 -1.9086 0.2718 I 0 0 0 0 0 0 0 0 0 0 0 0 4.4008 3.3095 -1.0346 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1889 4.2283 -1.2659 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1733 3.4160 -1.0577 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9824 2.6868 -0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9619 -2.5480 0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5499 -1.9075 0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0327 1.1003 -0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 3 10 1 0 4 7 1 0 6 9 1 0 10 11 2 0 10 12 2 0 1 2 1 0 2 4 2 0 4 6 1 0 6 8 2 0 8 3 1 0 1 3 2 0 1 13 1 0 7 14 1 0 7 15 1 0 8 16 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. > 2013-11-07 > 5398-27-6 > Benzenamine, 2,6-diiodo-4-nitro- Aniline, 2,6-diiodo-4-nitro- 2,6-Diiodo-4-nitroaniline 2,6-Diiodo-4-nitrobenzenamine > B3LYP/GENECP > 5.7138 debye > -513.722318176 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 60.0416 0.0007 69.8414 1.0071 105.9324 0.0138 117.5851 0.2486 121.8658 1.3071 189.9353 0.7520 191.2184 0.1116 265.0961 4.3498 279.6383 317.6629 302.1071 0.2466 322.4082 7.2417 366.3628 1.5167 434.9668 6.7563 483.8680 0.4421 491.4920 0.5450 546.2621 0.2907 579.8851 3.3914 681.4266 40.1266 694.8612 84.3064 738.9510 10.9396 749.8771 24.3255 831.4888 4.7837 902.6269 5.4671 929.5491 0.0135 947.3210 17.2594 1054.4256 33.9968 1068.3252 61.1846 1143.3133 149.9392 1260.4263 11.0496 1346.9108 2.3638 1363.7485 11.0295 1384.3784 655.6746 1443.5542 11.3242 1508.7385 62.9619 1580.4417 118.9444 1621.0442 12.9106 1647.5761 100.1965 1686.7377 259.5920 3264.0504 8.1777 3265.7437 8.9368 3586.3940 86.7686 3695.8334 69.0255 > 0.43941 GHz 0.19673 GHz 0.13590 GHz > Gaussian 09, Revision D.01 > Katherine Hafner $$$$