Accuracy

c6h5ir   5830 Iodobenzene (Geo)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  5820 Methyl iodideCH3I
  5821 IodoethaneC2H5I
  5822 3-Iodo-1-propeneC3H5I
  5823 E-1-Iodo-1-propeneC3H5I
  5824 Z-1-Iodo-1-propeneC3H5I
  5825 1-IodopropaneC3H7I
  5826 2-IodopropaneC3H7I
  5827 1-Butyl iodideC4H9I
  5828 2-Iodo-2-methylpropaneC4H9I
  5829 tert-Butyl iodideC4H9I
  5830 Iodobenzene (Geo) C6H5I
  5831 IodobenzeneC6H5I
  5832 IodocyclohexaneC6H11I
  5833 Benzyl iodideC7H7I
  5834 m-IodotolueneC7H7I
  5835 o-IodotolueneC7H7I
  5836 ortho IodotolueneC7H7I
  5837 p-IodotolueneC7H7I
  5838 1-IodonaphthaleneC10H7I
  5839 2-IodonaphthaleneC10H7I
  5840 Cyanogen iodideCNI


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
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