Accuracy

c6h5ir   1900 Iodobenzene (Geo)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  1890 Hydrogen iodideHI
  1891 Iodomethane (Geo)CH3I
  1892 Methyl iodideCH3I
  1893 IodoethaneC2H5I
  1894 3-Iodo-1-propeneC3H5I
  1895 E-1-Iodo-1-propeneC3H5I
  1896 Z-1-Iodo-1-propeneC3H5I
  1897 1-IodopropaneC3H7I
  1898 2-IodopropaneC3H7I
  1899 1-Butyl iodideC4H9I
  1900 Iodobenzene (Geo) C6H5I
  1901 IodobenzeneC6H5I
  1902 IodocyclohexaneC6H11I
  1903 Benzyl iodideC7H7I
  1904 m-IodotolueneC7H7I
  1905 o-IodotolueneC7H7I
  1906 p-IodotolueneC7H7I
  1907 1-IodonaphthaleneC10H7I
  1908 2-IodonaphthaleneC10H7I
  1909 Cyanogen iodideCNI
  1910 Acetyl iodideC2H3OI


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.
  

Iodobenzene
 <> <C-I> GR=PW91D
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.39215016 +1    0.0000000 +0    0.0000000 +0     1     0     0
  I     2.13365000 +1  119.2261343 +1    0.0000000 +0     2     1     0
  C     1.39205314 +1  121.5121686 +1 -179.9817867 +1     2     1     3
  C     1.39459336 +1  118.9404966 +1    0.0194462 +1     4     2     1
  C     1.39365477 +1  120.2874993 +1    0.0055534 +1     5     4     2
  C     1.39365152 +1  120.0370265 +1   -0.0181923 +1     6     5     4
  H     1.08993640 +1  121.7547322 +1   -0.0350231 +1     1     2     3
  H     1.08918507 +1  119.9637818 +1  179.9846293 +1     6     5     4
  H     1.08950647 +1  120.0348152 +1  179.9903609 +1     7     6     5
  H     1.08993576 +1  121.7660739 +1 -179.9878032 +1     4     2     1
  H     1.08956982 +1  119.6999740 +1 -179.9973208 +1     5     4     2