PM7 Accuracy

3,6-dithiaoctane   2256 3,6-Dithiaoctane

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

   

    #  Species Formula
  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-ButanedithiolC4H10S2
  2256 3,6-Dithiaoctane C6H14S2
  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
  2266 ThiocyanogenC2N2S2


DHf: -19.8 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
  
 PM7
3,6-Dithiaoctane
 H=-19.83 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.51905920  1    0.0000000  0    0.0000000  0     1     0     0
  S     1.84256966  1  108.6947239  1    0.0000000  0     2     1     0
  C     1.84720841  1  101.1393168  1  178.1705720  1     3     2     1
  C     1.51550746  1  107.9700230  1  173.3285383  1     4     3     2
  S     1.84725099  1  108.1003449  1  179.3204855  1     5     4     3
  C     1.84257314  1  100.9566734  1  173.4973801  1     6     5     4
  C     1.51906579  1  108.7827502  1  179.0112050  1     7     6     5
  H     1.09897075  1  112.5076178  1   60.6909967  1     1     2     3
  H     1.09908602  1  112.5138594  1 -121.3755638  1     1     2     9
  H     1.09927108  1  110.6790465  1 -119.3177455  1     1     2    10
  H     1.10490650  1  110.8870227  1 -120.4640821  1     2     1     3
  H     1.10480614  1  110.9167057  1 -118.9012288  1     2     1    12
  H     1.10717754  1  109.1522082  1 -121.7889494  1     4     3     5
  H     1.10735636  1  108.8809360  1 -116.4717651  1     4     3    14
  H     1.10729762  1  111.7862907  1  120.0887661  1     5     4     6
  H     1.10753631  1  111.9222378  1  120.0336697  1     5     4    16
  H     1.10493921  1  109.5602002  1  121.3262755  1     7     6     8
  H     1.10489358  1  109.6121055  1  117.2414050  1     7     6    18
  H     1.09903519  1  112.4920225  1  -60.5874127  1     8     7     6
  H     1.09902583  1  112.4826728  1  121.3437722  1     8     7    20
  H     1.09925192  1  110.6741709  1  119.3238921  1     8     7    21