PM7 Accuracy

propane-1,3-dithiol   2253 Propane-1,3-dithiol

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    #  Species Formula
  2243 Carbon disulfideCS2
  2244 Carbon disulfide (Geo)CS2
  2245 CH3SSHCH4S2
  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-dithiol C3H8S2
  2254 (C2H5S)2C4H10S2
  2255 1,4-ButanedithiolC4H10S2
  2256 3,6-DithiaoctaneC6H14S2
  2257 Dipropyl disulfideC6H14S2
  2258 Ethyl tert-butyl disulfideC6H14S2
  2259 Isopropyl tert-butyl disulfideC7H16S2
  2260 Di-tert-butyl disulfideC8H18S2
  2261 DibutyldisulfideC8H18S2
  2262 Diphenyl disulfideC12H10S2
  2263 Diisopropyldithiocarbamic acidC7H15NS2


DHf: -7.0 kcal/mol,     REF: M. Mansson, S. Sunner, Acta Chem. Scand., 16, 1863 (1962).
  
 PM7
Propane-1,3-dithiol
 H=-7.0 HR=MS1962
  S     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.84193598  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.52919904  1  108.9887212  1    0.0000000  0     2     1     0
  C     1.52866184  1  109.0617066  1 -179.5974193  1     3     2     1
  S     1.84182694  1  108.9128672  1  179.9172334  1     4     3     2
  H     1.33844905  1   99.3983991  1  179.8853469  1     5     4     3
  H     1.10457344  1  110.7976281  1   59.3839795  1     4     3     2
  H     1.10460117  1  110.7942266  1  -59.5264023  1     4     3     2
  H     1.11213707  1  110.4790538  1   58.7054891  1     3     2     1
  H     1.11219455  1  110.4857038  1  -57.8576652  1     3     2     1
  H     1.10450891  1  110.7855709  1   59.8690799  1     2     3     4
  H     1.10454092  1  110.7903942  1  -59.0287096  1     2     3     4
  H     1.33845021  1   99.3783390  1 -179.7400228  1     1     2     3