PM7 Accuracy

ch3sch2sh   2249 CH3SCH2SH

(Previous)     (Back)     (Next)         Geometry predicted using PM7

   

    #  Species Formula
  2239 H2S2 (Geo)H2S2
  2240 Hydrogen disulfideH2S2
  2241 BS2BS2
  2242 S-B-B-SB2S2
  2243 Carbon disulfideCS2
  2244 Carbon disulfide (Geo)CS2
  2245 CH3SSHCH4S2
  2246 (CH3)2S=SC2H6S2
  2247 1,2-EthanedithiolC2H6S2
  2248 2,3-DithiabutaneC2H6S2
  2249 CH3SCH2SH C2H6S2
  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
  2256 3,6-DithiaoctaneC6H14S2
  2257 Dipropyl disulfideC6H14S2
  2258 Ethyl tert-butyl disulfideC6H14S2
  2259 Isopropyl tert-butyl disulfideC7H16S2


DHf: 0.1 kcal/mol,     REF: J. J. Grabowski, L. Zhang, J. Am. Chem. Soc., 111, 1193 (1989).
  
 PM7
CH3SCH2SH
 H=0.1 HR=GZ1989
  C    -0.04924768  1  -0.06111388  1   0.00752691  1
  S     1.76717751  1  -0.03687240  1   0.04829950  1
  C     2.18806982  1   1.73645950  1  -0.00374381  1
  S     1.81263057  1   2.67445816  1   1.51983596  1
  H     2.44536430  1   1.92642347  1   2.43436748  1
  H     3.26805099  1   1.79781257  1  -0.23953681  1
  H     1.65942658  1   2.24721637  1  -0.83031959  1
  H    -0.49611445  1   0.53544217  1   0.81183927  1
  H    -0.44756267  1   0.29472903  1  -0.94760353  1
  H    -0.37183685  1  -1.10178035  1   0.14460360  1