Benzene, 1-iodo-3-nitro- NIST 11121313213D 1 1.00000 -447.55704 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 14 14 0 0 0 0 0 0 0 0999 V2000 6.3580 1.8931 -0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8823 0.6416 -0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9717 2.0658 -0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1138 1.0049 -0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -0.2269 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7817 -1.3624 0.1838 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0520 -0.4371 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0108 0.3679 -0.2800 I 0 0 0 0 0 0 0 0 0 0 0 0 2.5700 -1.1597 0.1294 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3037 -2.4382 0.4702 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0170 2.7259 -0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5618 3.0381 -0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 1.1132 -0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4337 -1.4159 0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 5 6 1 0 6 9 2 0 6 10 2 0 1 2 1 0 2 7 2 0 7 5 1 0 5 4 2 0 4 3 1 0 1 3 2 0 1 11 1 0 3 12 1 0 4 13 1 0 7 14 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 > 645-00-1 > Benzene, 1-iodo-3-nitro- 1-Iodo-3-nitrobenzene 3-Iodo-1-nitrobenzene 3-Iodonitrobenzene > B3LYP/GENECP > 3.8788 debye > -447.557043770 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 53.9794 0.1964 127.9795 1.0038 141.5664 0.1511 185.8095 1.6604 243.1577 1.9158 303.8703 0.9072 402.0912 1.4804 433.2918 0.7742 491.9905 6.5034 539.2135 1.9192 652.9407 10.3347 677.6115 8.2932 719.9478 56.8083 743.1761 37.3943 817.5307 12.7563 872.8668 25.7178 921.9872 6.0738 954.7070 3.5901 999.7539 0.6476 1013.6184 16.4482 1082.7268 15.3569 1122.7399 4.4454 1130.3113 68.1687 1204.1027 0.1395 1312.4848 4.2956 1357.1537 9.4320 1398.0004 293.3443 1462.8579 6.3880 1506.8219 25.5575 1619.3510 193.8511 1631.7797 0.3481 1669.4268 56.2102 3209.6251 4.8061 3231.4851 3.3790 3257.9522 2.4479 3266.0556 7.0805 > 2.01833 GHz 0.36143 GHz 0.30654 GHz > Gaussian 09, Revision D.01 > Katherine Hafner $$$$