PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

1,2-diiodobenzener   6028 1,2-Diiodobenzene (Geo)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  6018 E-1,2-DiiodoetheneC2H2I2
  6019 E-1,2-Diiodoethylene (Geo)C2H2I2
  6020 Z-1,2-DiiodoetheneC2H2I2
  6021 Z-1,2-Diiodoethylene (Geo)C2H2I2
  6022 1,2-DiiodoethaneC2H4I2
  6023 1,2-DiiodopropaneC3H6I2
  6024 1,3-DiiodopropaneC3H6I2
  6025 1,2-DiiodobutaneC4H8I2
  6026 1,4-DiiodobutaneC4H8I2
  6027 1,2-DiiodobenzeneC6H4I2
  6028 1,2-Diiodobenzene (Geo) C6H4I2
  6029 Li(II)2I2N4 (SAJVAA) (Geo)C12H32Li2N4I2
  6030 Li(II)2I2N4 (SAJVAA)C12H32Li2N4I2
  6031 5,7-Diiodo-8-hydroxyquinolineC9H5NOI2
  6032 1,2 DiiodotetrafluoroethaneC2F4I2
  6033 Sodium iodide, dimer (Geo)Na2I2
  6034 Magnesium diiodideMgI2
  6035 Magnesium diiodide (Geo)MgI2
  6036 Al(III)C2I2(-) (CSIMAL) (Geo)C2H6AlI2
  6037 Al(III)C2I2(-) (CSIMAL)C2H6AlI2
  6038 Silicon diiodideSiI2


REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
  
 PM7
1,2-Diiodobenzene
 <I-I> GR=PW91D
  I     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  I     3.76435100 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     3.00953925 +1   80.6256857 +1    0.0000000 +0     2     1     0
  C     1.39209003 +1  159.4038783 +1    0.1103639 +1     3     2     1
  C     1.39286268 +1  119.9709649 +1   -0.1052821 +1     4     3     2
  C     1.39204770 +1  119.9709656 +1    0.0043199 +1     5     4     3
  H     1.09254799 +1   82.0542841 +1 -179.9686717 +1     3     2     1
  H     1.09038586 +1  119.8885589 +1 -179.9939941 +1     4     3     5
  H     1.09036069 +1  120.1460932 +1 -179.9988435 +1     5     4     6
  H     1.09256050 +1  118.5247960 +1 -179.9917941 +1     6     5     4
  C     1.39679402 +1  120.1672393 +1 -179.9973516 +1     6     5    10
  C     1.39252718 +1  119.8631365 +1   -0.0061284 +1    11     6     5