Accuracy

1,2-diiodobenzener   1945 1,2-Diiodobenzene (Geo)

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    #  Species Formula
  1935 E-1,2-Diiodoethylene (Geo)C2H2I2
  1936 Z-1,2-Diiodoethylene (Geo)C2H2I2
  1937 E-1,2-DiiodoetheneC2H2I2
  1938 Z-1,2-DiiodoetheneC2H2I2
  1939 1,2-DiiodoethaneC2H4I2
  1940 1,2-DiiodopropaneC3H6I2
  1941 1,3-DiiodopropaneC3H6I2
  1942 1,2-DiiodobutaneC4H8I2
  1943 1,4-DiiodobutaneC4H8I2
  1944 1,2-DiiodobenzeneC6H4I2
  1945 1,2-Diiodobenzene (Geo) C6H4I2
  1946 5,7-Diiodo-8-hydroxyquinolineC9H5NOI2
  1947 1,2 DiiodotetrafluoroethaneC2F4I2
  1948 Iodoform (Geo)HCI3
  1949 IodoformHCI3
     1 Hydrogen, atomH
     2 Hydrogen (Geo)H2
     3 HydrogenH2
     4 Carbon, atomC
     5 MethylidyneHC
     6 Methylene, singlet (Geo)CH2


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.
  

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