PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

1-chloro-4-iodobutadiene   5884 1-Chloro-4-iodobutadiene

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    #  Species Formula
  5874 IodosilaneH3SiI
  5875 Iodosilane (Geo)H3SiI
  5876 C3PI (DOQVEK) (Geo)C9H21PI
  5877 N2PI (CORGAS) (Geo)C10H20N2PI
  5878 N4PI (SACMUM) (Geo)C6H12N4O2PI
  5879 Iodomethyl methyl sulfideC2H5SI
  5880 Iodine chloride (Geo)ClI
  5881 Iodine chlorideClI
  5882 Iodine monochlorideClI
  5883 1,2-ChloroiodoethaneC2H4ClI
  5884 1-Chloro-4-iodobutadiene C4H4ClI
  5885 Potassium iodide (Geo)KI
  5886 Potassium iodideKI
  5887 K(+)(H2O)5.I (Geo)H10O5KI
  5888 K(+)(H2O)5.IH10O5KI
  5889 K(I)O5NI (DUGHOC) (Geo)C13H27NO5KI
  5890 K(I)O5NI (DUGHOC)C13H27NO5KI
  5891 Calcium monoiodide (Geo)CaI
  5892 Calcium monoiodideCaI
  5893 Ca(++)(H2O)5.IH10O5CaI
  5894 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