Accuracy

1,4-butanedithiol   2252 1,4-Butanedithiol

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    #  Species Formula
  2242 CH3SSHCH4S2
  2243 (CH3)2S=SC2H6S2
  2244 1,2-EthanedithiolC2H6S2
  2245 2,3-DithiabutaneC2H6S2
  2246 CH3SCH2SHC2H6S2
  2247 2,3-Dithiabutane (Geo)C2H6S2
  2248 Ethanedithiol-1,2C2H6S2
  2249 2,3-Dithiabutane (Geo)C2H6S2
  2250 Propane-1,3-dithiolC3H8S2
  2251 (C2H5S)2C4H10S2
  2252 1,4-Butanedithiol C4H10S2
  2253 3,6-DithiaoctaneC6H14S2
  2254 Dipropyl disulfideC6H14S2
  2255 Ethyl tert-butyl disulfideC6H14S2
  2256 Isopropyl tert-butyl disulfideC7H16S2
  2257 Di-tert-butyl disulfideC8H18S2
  2258 DibutyldisulfideC8H18S2
  2259 Diphenyl disulfideC12H10S2
  2260 Diisopropyldithiocarbamic acidC7H15NS2
  2261 Dipropyldithiocarbamic acidC7H15NS2
  2262 S2(CN)2C2N2S2


ΔHf: -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