Accuracy

1-chloro-4-iodobutadiene   5883 1-Chloro-4-iodobutadiene

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    #  Species Formula
  5873 IodosilaneH3SiI
  5874 Iodosilane (Geo)H3SiI
  5875 C3PI (DOQVEK) (Geo)C9H21PI
  5876 N2PI (CORGAS) (Geo)C10H20N2PI
  5877 N4PI (SACMUM) (Geo)C6H12N4O2PI
  5878 Iodomethyl methyl sulfideC2H5SI
  5879 Iodine chloride (Geo)ClI
  5880 Iodine chlorideClI
  5881 Iodine monochlorideClI
  5882 1,2-ChloroiodoethaneC2H4ClI
  5883 1-Chloro-4-iodobutadiene C4H4ClI
  5884 Potassium iodide (Geo)KI
  5885 Potassium iodideKI
  5886 K(+)(H2O)5.I (Geo)H10O5KI
  5887 K(+)(H2O)5.IH10O5KI
  5888 K(I)O5NI (DUGHOC) (Geo)C13H27NO5KI
  5889 K(I)O5NI (DUGHOC)C13H27NO5KI
  5890 Calcium monoiodide (Geo)CaI
  5891 Calcium monoiodideCaI
  5892 Ca(++)(H2O)5.IH10O5CaI
  5893 Ca(++)(H2O)5.I (Geo)H10O5CaI


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.
  
 PM7
1-Chloro-4-iodobutadiene
 H=44.4 HR=PW91D
 Cl     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  I     3.73232829 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.10375867 +1   64.2985818 +1    0.0000000 +0     2     1     0
  C     1.71237319 +1   76.2981390 +1  -75.9824095 +1     1     2     3
  H     2.11771354 +1  146.4217894 +1   53.4461015 +1     4     1     2
  H     1.08168601 +1  112.5535792 +1  179.5292397 +1     4     1     5
  H     2.10794242 +1  150.8665995 +1   49.0115124 +1     3     2     1
  H     1.08340670 +1  111.5322956 +1  179.5106208 +1     3     2     7
  C     1.09639603 +1   32.5115070 +1   -0.6190855 +1     5     4     1
  C     1.09953800 +1   33.1981701 +1   -0.6395518 +1     7     3     2