Accuracy

brsf5r   1864 Sulfur pentafluoride bromide (Geo)

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    #  Species Formula
  1854 BromodifluoromethaneHCF2Br
  1855 1-Bromo-1,1-difluoroethaneC2H3F2Br
  1856 Bromine trifluoride (Geo)F3Br
  1857 Bromine trifluorideF3Br
  1858 BromotrifluoromethaneCF3Br
  1859 Trifluorobromomethane (Geo)CF3Br
  1860 1-Bromo-2,2,2-trifluoroethaneC2H2F3Br
  1861 Bromine pentafluoride (Geo)F5Br
  1862 Bromine pentafluorideF5Br
  1863 BromopentafluorobenzeneC6F5Br
  1864 Sulfur pentafluoride bromide (Geo) F5SBr
  1865 Thiophosphoryl monobromide difluoride (Geo)F2PSBr
  1866 BromochloromethaneCH2ClBr
  1867 Bromochloromethane (Geo)CH2ClBr
  1868 1-Bromo-1-chloroethaneC2H4ClBr
  1869 5-Chloro-8-bromo-8-hydroxyquinolineC9H5NOClBr
  1870 TrichlorobromomethaneCCl3Br
  1871 Dibromomethane (Geo)CH2Br2
  1872 DibromomethaneCH2Br2
  1873 1,1-DibromoethaneC2H4Br2
  1874 1,4-DibromobutaneC4H8Br2


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.
  

Sulfur pentafluoride bromide
 GR=PW91D <S-Br> <S-F(eq)> <Br-S-F(eq)> <S-F(ax)> gwt=0.5
 Br     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     2.30300000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  F     1.64700000 +1   90.9500000 +1    0.0000000 +0     2     1     0
  F     1.63500000 +1  180.0000000 +0  180.0000000 +0     2     1     3
  F     1.55440404 +1   91.1583663 +1  180.0000000 +0     2     1     3
  F     1.54656642 +1   91.1956745 +1   90.0000000 +0     2     1     3
  F     1.54656652 +1   91.1960191 +1  -90.0000000 +0     2     1     3