PM7 Accuracy

methyl n-butyl sulfone   2149 Methyl n-butyl sulfone

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    #  Species Formula
  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 sulfoneC4H6O2S
  2146 Divinyl sulfoneC4H6O2S
  2147 Diethyl sulfoneC4H10O2S
  2148 Methyl-i-propyl sulfoneC4H10O2S
  2149 Methyl n-butyl sulfone C5H12O2S
  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
  2156 Di-i-butyl sulfoneC8H18O2S
  2157 Di-n-butyl sulfoneC8H18O2S
  2158 Di-tert-butyl sulfoneC8H18O2S
  2159 Diisobutyl sulfoneC8H18O2S


DHf: -109.9 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
Methyl n-butyl sulfone
 H=-109.87 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  H     1.09629808  1    0.0000000  0    0.0000000  0     1     0     0
  C     6.67601274  1   97.2719536  1    0.0000000  0     1     2     0
  S     1.78565881  1   32.9471349  1  -55.0890196  1     3     1     2
  C     1.79842122  1  103.9649394  1   -0.2855625  1     4     3     1
  C     1.52996213  1  111.2305184  1  179.5985211  1     5     4     3
  C     1.53691437  1  110.4003083  1  179.7319937  1     6     5     4
  O     1.44722109  1  107.5554977  1  114.2912288  1     4     3     5
  O     1.44725046  1  107.5677447  1  131.2810264  1     4     3     8
  H     1.09631548  1  107.4574243  1 -100.3825152  1     1     2     3
  H     1.09528551  1  107.3889006  1 -115.3229993  1     1     2    10
  H     1.09430496  1   94.4930687  1  125.5792401  1     3     1     4
  H     1.09430474  1   94.7146535  1  109.1066819  1     3     1    12
  H     1.09993813  1  143.3058444  1  125.5380525  1     3     1    13
  H     1.10573844  1  110.0245958  1  121.4934830  1     5     4     6
  H     1.10552958  1  110.0868806  1  116.9108988  1     5     4    15
  H     1.11067487  1  110.9303460  1  121.3554077  1     6     5     7
  H     1.11068878  1  110.9257083  1  117.2907573  1     6     5    17
  H     1.10585751  1  110.2270286  1  -58.6093339  1     7     6     5
  H     1.10579804  1  110.2299852  1  116.7733448  1     7     6    19