Accuracy

ch3sclr   1736 CH3SCl (Geo)

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    #  Species Formula
  1726 Chlorine trifluoride (Geo)F3Cl
  1727 TrifluorochloromethaneCF3Cl
  1728 ChlorotrifluoroetheneC2F3Cl
  1729 Chlorine pentafluorideF5Cl
  1730 Chlorine pentafluoride (Geo)F5Cl
  1731 ChloropentafluoroethaneC2F5Cl
  1732 ChloropentafluorobenzeneC6F5Cl
  1733 1,1,2-Trifluoro-2-chloroethyl dodecafluoroheptyletherC9H4OF15Cl
  1734 Phosphorus monoxide monochlorideOPCl
  1735 CH3SClCH3SCl
  1736 CH3SCl (Geo) CH3SCl
  1737 C6H5SClC6H5SCl
  1738 SOClOSCl
  1739 HOSO2ClHO3SCl
  1740 SO2ClFO2FSCl
  1741 SF5ClF5SCl
  1742 Hydrogen dichloride, anionHCl2
  1743 DichloromethyleneCCl2
  1744 CHCl2(+)HCCl2
  1745 Dichloromethane (Geo)CH2Cl2
  1746 DichloromethaneCH2Cl2


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.
  

CH3SCl
 <C-S><S-Cl> GR=PW91D
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     1.82307100 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.09098400 +1  100.0201355 +1    0.0000000 +0     2     1     0
  H     1.09646795 +1  112.2372247 +1  -61.8067543 +1     1     2     3
  H     1.09650847 +1  112.2565237 +1  121.9641834 +1     1     2     4
  H     1.09792495 +1  108.3526865 +1  118.9764406 +1     1     2     5