PM7 Accuracy

1,4-butanedithiol   2255 1,4-Butanedithiol

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

   

    #  Species Formula
  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-dithiolC3H8S2
  2254 (C2H5S)2C4H10S2
  2255 1,4-Butanedithiol C4H10S2
  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
  2264 Dipropyldithiocarbamic acidC7H15NS2
  2265 S2(CN)2C2N2S2


DHf: -12.0 kcal/mol,     REF: P. Winget, A.H.C. Horn, C. Seloki, B. Martin, T. Clark, J. Mol. Model. 9, 408 (2003).
  
 PM7
1,4-Butanedithiol
 HR=WHSMC03 H=-12.0
  S     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.84145117  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.52623567  1  108.9450990  1    0.0000000  0     2     1     0
  C     1.54005190  1  109.7260422  1  179.9028792  1     3     2     1
  C     1.52574816  1  109.7125881  1  179.9352242  1     4     3     2
  S     1.84274161  1  109.0735078  1  179.9248320  1     5     4     3
  H     1.33857488  1   99.4096057  1  179.9890859  1     1     2     3
  H     1.10513473  1  109.6299146  1  121.2846671  1     2     1     3
  H     1.10494606  1  109.6635000  1  117.3978891  1     2     1     8
  H     1.10890464  1  110.9850787  1  121.2697252  1     3     2     4
  H     1.10899374  1  110.9700300  1  117.4863433  1     3     2    10
  H     1.10903761  1  109.6077310  1  122.1000234  1     4     3     5
  H     1.10908742  1  109.5935672  1  115.7975856  1     4     3    12
  H     1.10507105  1  110.7062639  1  120.5661049  1     5     4     6
  H     1.10500484  1  110.7425089  1  118.7460631  1     5     4    14
  H     1.33852627  1   99.3808880  1  179.9879558  1     6     5     4