Accuracy

1-chloro-4-iodobutadiene   1929 1-Chloro-4-iodobutadiene

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    #  Species Formula
  1919 Iodine fluoride (Geo)FI
  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-iodobutadiene C4H4ClI
  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


ΔHf: 44.4 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.
  
PM6-D3H4 PRECISE
 1-Chloro-4-iodobutadiene
 H=44.4 HR=PW91D
 Cl     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  I     5.62821198 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.11322445 +1   38.7771930 +1    0.0000000 +0     2     1     0
  C     1.73022867 +1   45.8779130 +1 -130.2676951 +1     1     2     3
  H     2.11258205 +1  145.9475307 +1   25.2349388 +1     4     1     2
  H     1.08140978 +1  113.5002240 +1 -178.5303802 +1     4     1     5
  H     2.10054636 +1  151.6635450 +1   25.2030828 +1     3     2     1
  H     1.07920106 +1  109.7554909 +1 -178.9082043 +1     3     2     7
  C     1.09785485 +1   32.8863668 +1    1.6027909 +1     5     4     1
  C     1.10046554 +1   33.4219469 +1    0.9271482 +1     7     3     2