Accuracy

1,2-diiodobenzene   6026 1,2-Diiodobenzene

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    #  Species Formula
  6016 DiiodoacetyleneC2I2
  6017 E-1,2-DiiodoetheneC2H2I2
  6018 E-1,2-Diiodoethylene (Geo)C2H2I2
  6019 Z-1,2-DiiodoetheneC2H2I2
  6020 Z-1,2-Diiodoethylene (Geo)C2H2I2
  6021 1,2-DiiodoethaneC2H4I2
  6022 1,2-DiiodopropaneC3H6I2
  6023 1,3-DiiodopropaneC3H6I2
  6024 1,2-DiiodobutaneC4H8I2
  6025 1,4-DiiodobutaneC4H8I2
  6026 1,2-Diiodobenzene C6H4I2
  6027 1,2-Diiodobenzene (Geo)C6H4I2
  6028 Li(II)2I2N4 (SAJVAA) (Geo)C12H32Li2N4I2
  6029 Li(II)2I2N4 (SAJVAA)C12H32Li2N4I2
  6030 5,7-Diiodo-8-hydroxyquinolineC9H5NOI2
  6031 1,2 DiiodotetrafluoroethaneC2F4I2
  6032 Sodium iodide, dimer (Geo)Na2I2
  6033 Magnesium diiodideMgI2
  6034 Magnesium diiodide (Geo)MgI2
  6035 Al(III)C2I2(-) (CSIMAL) (Geo)C2H6AlI2
  6036 Al(III)C2I2(-) (CSIMAL)C2H6AlI2


ΔHf: 60.0 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
  
 PULAY PM7
1,2-Diiodobenzene
 H=60.0 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.39254328 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39704795 +1  119.8494056 +1    0.0000000 +0     2     1     0
  C     1.39205261 +1  120.1759404 +1    0.0064078 +1     3     2     1
  C     1.39288237 +1  119.9626725 +1    0.0004508 +1     4     3     2
  C     1.39190841 +1  119.9759930 +1   -0.0035081 +1     5     4     3
  I     2.12110129 +1  124.1160634 +1  179.9891038 +1     1     2     3
  I     2.12103274 +1  124.1302196 +1 -179.9947173 +1     2     1     3
  H     1.09257529 +1  121.3206935 +1  179.9975334 +1     3     2     4
  H     1.09034926 +1  119.8942287 +1  179.9990718 +1     4     3     5
  H     1.09038926 +1  120.1182301 +1 -179.9981696 +1     5     4     6
  H     1.09256377 +1  118.5335418 +1 -179.9982570 +1     6     5     4