Accuracy

1-bromo-4-iodobutadiene   1930 1-Bromo-4-iodobutadiene

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  1920 Iodine fluorideFI
  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-iodobutadiene C4H4BrI
  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


ΔHf: 57.4 kcal/mol,     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
 H=57.4 HR=PW91D
  I     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Br     4.35909571 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.10380553 +1   59.5300596 +1    0.0000000 +0     1     2     0
  C     1.89435750 +1   64.3777390 +1  -80.7633810 +1     2     1     3
  C     1.33098972 +1  123.7444931 +1   48.2074134 +1     3     1     2
  C     1.32985404 +1  121.8972903 +1   50.4231327 +1     4     2     1
  H     1.09833258 +1  120.8637934 +1 -179.6990870 +1     6     4     2
  H     1.08158932 +1  112.1166697 +1 -129.2348170 +1     4     2     1
  H     1.09952480 +1  120.1792702 +1 -178.9127855 +1     5     3     1
  H     1.08327867 +1  111.4070921 +1 -131.2260839 +1     3     1     2