Accuracy

c4h4brir   5955 1-Bromo-4-iodobutadiene (Geo)

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    #  Species Formula
  5945 IodogermaneH3GeI
  5946 GeO2I (IACGER) (Geo)C5H7O2GeI
  5947 GeO2I (IACGER)C5H7O2GeI
  5948 GeC2S2I (KADKUV) (Geo)C5H12NS2GeI
  5949 GeC2S2I (KADKUV)C5H12NS2GeI
  5950 As(V)IC2As(+) (FARRAR) (Geo)C4H12As2I
  5951 As(V)IC2As(+) (FARRAR)C4H12As2I
  5952 Iodine bromide (Geo)BrI
  5953 Iodine bromideBrI
  5954 1-Bromo-4-iodobutadieneC4H4BrI
  5955 1-Bromo-4-iodobutadiene (Geo) C4H4BrI
  5956 Titanium PH2 SH Br I (Geo)H3PSTiBrI
  5957 Titanium C Cl Br I (Geo)CH3ClTiBrI
  5958 V(V)(CH3)BrClFI (Geo)CH3FClVBrI
  5959 Rubidium iodide (Geo)RbI
  5960 Rubidium iodideRbI
  5961 Strontium iodideSrI
  5962 Sr(II)(H2O)5.IH10O5SrI
  5963 Sr(II)(H2O)5.I (Geo)H10O5SrI
  5964 Yttrium(I) monoiodide (Geo)YI
  5965 Yttrium(I) iodideYI


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-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