PM7 Accuracy

2,5-dihydrothiophene sulfone   2145 2,5-Dihydrothiophene sulfone

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

   

    #  Species Formula
  2135 PhenoxathiinC12H8OS
  2136 Diphenyl sulfoxideC12H10OS
  2137 ThioxanthoneC13H8OS
  2138 Bis-diethylamine sulfoxideC8H20N2OS
  2139 Sulfur dioxide (Geo)O2S
  2140 Sulfur dioxideO2S
  2141 S(OH)2H2O2S
  2142 Dimethyl sulfoneC2H6O2S
  2143 Dimethyl sulfone (Geo)C2H6O2S
  2144 Methylethyl sulfoneC3H8O2S
  2145 2,5-Dihydrothiophene sulfone C4H6O2S
  2146 Divinyl sulfoneC4H6O2S
  2147 Diethyl sulfoneC4H10O2S
  2148 Methyl-i-propyl sulfoneC4H10O2S
  2149 Methyl n-butyl sulfoneC5H12O2S
  2150 Methyl-t-butyl sulfoneC5H12O2S
  2151 Di-n-propyl sulfoneC6H14O2S
  2152 Ethyl-t-butyl sulfoneC6H14O2S
  2153 Diethoxy ethylthiomethaneC7H16O2S
  2154 Benzyl methyl sulfoneC8H10O2S
  2155 p-Tolyl methyl sulfoneC8H10O2S


DHf: -61.1 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
2,5-Dihydrothiophene sulfone
 H=-61.1 HR=NIST
  S    -0.02745444  1  -0.01625614  1   0.00243885  1
  C     1.78260401  1  -0.02337307  1   0.02314935  1
  C     2.15562083  1   1.41859425  1  -0.01970905  1
  C     1.15547758  1   2.31146274  1  -0.06001826  1
  C    -0.23620219  1   1.78050359  1  -0.05867986  1
  O    -0.49217079  1  -0.59284198  1  -1.23731395  1
  O    -0.52074798  1  -0.51143612  1   1.26617089  1
  H     2.19703548  1  -0.58707578  1  -0.83476937  1
  H     2.17750951  1  -0.52988281  1   0.92456512  1
  H     3.20771699  1   1.67229534  1  -0.01620373  1
  H     1.28944870  1   3.38494714  1  -0.09332689  1
  H    -0.82395472  1   2.15247548  1   0.80246026  1
  H    -0.80299307  1   2.09456065  1  -0.95624551  1