PM7 Accuracy

p-tolyl methyl sulfone   2155 p-Tolyl methyl sulfone

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    #  Species Formula
  2145 2,5-Dihydrothiophene sulfoneC4H6O2S
  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 sulfone C8H10O2S
  2156 Di-i-butyl sulfoneC8H18O2S
  2157 Di-n-butyl sulfoneC8H18O2S
  2158 Di-tert-butyl sulfoneC8H18O2S
  2159 Diisobutyl sulfoneC8H18O2S
  2160 (E)-1-Methyl-4-(1-propenyl-sulfonyl)-benzeneC10H12O2S
  2161 1-Methyl-4-(1-methyl-ethenylsulfonyl) benzeneC10H12O2S
  2162 2-Butenyl p-tolyl sulfoneC11H14O2S
  2163 2-Methyl-2-propenyl p-tolyl sulfoneC11H14O2S
  2164 3-Butenyl p-tolyl sulfoneC11H14O2S
  2165 Diphenyl sulfoneC12H10O2S


DHf: -65.3 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
p-Tolyl methyl sulfone
 H=-65.27 HR=NIST
  C     0.02529576  1   0.05475994  1   0.01439253  1
  C     1.41860127  1   0.05753630  1   0.04976991  1
  C     2.11386383  1   1.26300201  1   0.02617775  1
  C     1.41652011  1   2.47470460  1  -0.01978272  1
  C     0.01944613  1   2.46750442  1  -0.03521673  1
  C    -0.67325407  1   1.25930176  1  -0.01186211  1
  S    -0.85332767  1  -1.47402264  1   0.02645191  1
  O     0.00552491  1  -2.47629490  1   0.62371784  1
  O    -2.18048072  1  -1.22138647  1   0.55002114  1
  H     1.98159255  1  -0.88164556  1   0.11158841  1
  H     3.20077848  1   1.26368508  1   0.05104001  1
  H    -0.56003587  1  -2.85523633  1  -1.92804930  1
  H    -0.52927272  1   3.40621204  1  -0.05897137  1
  H    -1.76974322  1   1.27362380  1   0.00063020  1
  C    -1.03192820  1  -1.88959680  1  -1.70329662  1
  C     2.16968656  1   3.75945020  1  -0.03455204  1
  H    -0.58631950  1  -1.14892633  1  -2.37304163  1
  H    -2.09061312  1  -1.98211372  1  -1.98062337  1
  H     1.52080457  1   4.63653241  1  -0.16259677  1
  H     2.72105709  1   3.90485891  1   0.90843789  1
  H     2.91036529  1   3.78750464  1  -0.84755669  1