Accuracy

c4h4brir   1931 1-Bromo-4-iodobutadiene (Geo)

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    #  Species Formula
  1921 Trifluoroiodomethane (Geo)CF3I
  1922 TrifluoroiodomethaneCF3I
  1923 1,1,1-Trifluoro-2-iodoethaneC2H2F3I
  1924 Iodine pentafluoride (Geo)F5I
  1925 Iodine pentafluorideF5I
  1926 PentafluoroiodobenzeneC6F5I
  1927 Iodomethyl methyl sulfideC2H5SI
  1928 1,2-ChloroiodoethaneC2H4ClI
  1929 1-Chloro-4-iodobutadieneC4H4ClI
  1930 1-Bromo-4-iodobutadieneC4H4BrI
  1931 1-Bromo-4-iodobutadiene (Geo) C4H4BrI
  1932 Diiodomethane (Geo)CH2I2
  1933 DiiodomethaneCH2I2
  1934 DiiodoacetyleneC2I2
  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


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-Bromo-4-iodobutadiene
 <Br-I> <C-I><> <C-Br> GR=PW91D
  I     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Br     3.94626341 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.11210844 +1   64.9989837 +1    0.0000000 +0     1     2     0
  C     1.90585960 +1   70.5128791 +1  -74.3818128 +1     2     1     3
  H     2.11280636 +1  148.6154420 +1   52.3159027 +1     4     2     1
  H     1.08098655 +1  111.6987894 +1 -127.5222379 +1     4     2     1
  H     2.10936348 +1  150.5145526 +1   49.6582515 +1     3     1     2
  H     1.08269285 +1  111.3878779 +1 -129.7612586 +1     3     1     2
  C     1.09919703 +1   32.7792225 +1    0.0107695 +1     5     4     2
  C     1.10013424 +1   33.0877100 +1    0.5624924 +1     7     3     1