Accuracy

chi3r   1948 Iodoform (Geo)

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    #  Species Formula
  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
     7 Methylene, triplet (Geo)CH2
     8 Methylene, singletCH2
     9 Methyl, cationCH3


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.
  

Iodoform
 <C-H> <C-I><I-C-H> GR=PW91D
  H     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.09060000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  I     2.18311200 +1  105.7922410 +1    0.0000000 +0     2     1     0
  I     2.17403702 +1  106.3130222 +1  119.8906576 +1     2     1     3
  I     2.17385972 +1  106.3114492 +1  120.2075077 +1     2     1     4