PM7 Accuracy

ethanedithiol-1,2   2251 Ethanedithiol-1,2

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    #  Species Formula
  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 CH3SCH2SHC2H6S2
  2250 2,3-Dithiabutane (Geo)C2H6S2
  2251 Ethanedithiol-1,2 C2H6S2
  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
  2260 Di-tert-butyl disulfideC8H18S2
  2261 DibutyldisulfideC8H18S2


DHf: -2.2 kcal/mol,     REF: M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
I.P.: 9.3 eV,     REF: G. Gleiter, J. Spanget-Larsen, "Topics in Current Chemistry," 86, 139 (1979).
  
 PM7
Ethanedithiol-1,2
 H=-2.2 HR=JANAF86 I=9.30 IR=GSL1979
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.51548005  1    0.0000000  0    0.0000000  0     1     0     0
  H     1.10802314  1  111.8574445  1    0.0000000  0     2     1     0
  H     1.10771965  1  111.7821050  1  119.9845492  1     2     1     3
  S     1.84770983  1  108.1110890  1 -119.8553211  1     2     1     3
  H     1.10801479  1  111.8574382  1   60.2236663  1     1     2     3
  H     1.10773302  1  111.7736558  1 -179.8804154  1     1     2     3
  S     1.84761002  1  108.1183818  1  -59.6956821  1     1     2     3
  H     1.33903865  1   99.3510333  1 -175.5268459  1     8     1     2
  H     1.33905810  1   99.3417110  1 -175.7939294  1     5     2     1