PM7 Accuracy

ch3ssh   2245 CH3SSH

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    #  Species Formula
  2235 Thiophosphoryl fluoride (Geo)F3PS
  2236 Sulfur dimer (Geo)S2
  2237 Sulfur dimerS2
  2238 HS2HS2
  2239 H2S2 (Geo)H2S2
  2240 Hydrogen disulfideH2S2
  2241 BS2BS2
  2242 S-B-B-SB2S2
  2243 Carbon disulfideCS2
  2244 Carbon disulfide (Geo)CS2
  2245 CH3SSH CH4S2
  2246 (CH3)2S=SC2H6S2
  2247 1,2-EthanedithiolC2H6S2
  2248 2,3-DithiabutaneC2H6S2
  2249 CH3SCH2SHC2H6S2
  2250 2,3-Dithiabutane (Geo)C2H6S2
  2251 Ethanedithiol-1,2C2H6S2
  2252 2,3-Dithiabutane (Geo)C2H6S2
  2253 Propane-1,3-dithiolC3H8S2
  2254 (C2H5S)2C4H10S2
  2255 1,4-ButanedithiolC4H10S2


DHf: -0.9 kcal/mol,     REF: J. J. Grabowski, L. Zhang, J. Am. Chem. Soc., 111, 1193 (1989).
  
 SYMMETRY PM7
CH3SSH
 H=-0.9 HR=GZ1989
  S     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.81460827  1    0.0000000  0    0.0000000  0     1     0     0
  H     1.09440088  1  112.7821282  1    0.0000000  0     2     1     0
 XX     1.00000000  0  138.5451528  1 -175.2844641  1     2     1     3
  H     1.09778216  1   54.9408344  1   84.9066431  1     2     4     1
  H     1.09778216  0   54.9408344  0  -76.1867402  1     2     4     1
  S     2.00227620  1  108.9029583  1  -65.4578782  1     1     2     3
  H     1.34037328  1  106.4540480  1   87.1701591  1     7     1     2
 
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