PM7 Accuracy

methyl-i-propyl sulfone   2148 Methyl-i-propyl sulfone

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    #  Species Formula
  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 sulfoneC4H6O2S
  2146 Divinyl sulfoneC4H6O2S
  2147 Diethyl sulfoneC4H10O2S
  2148 Methyl-i-propyl sulfone C4H10O2S
  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
  2156 Di-i-butyl sulfoneC8H18O2S
  2157 Di-n-butyl sulfoneC8H18O2S
  2158 Di-tert-butyl sulfoneC8H18O2S


DHf: -103.6 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-i-propyl sulfone
 H=-103.6 HR=NIST
  H     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.11670253  1    0.0000000  0    0.0000000  0     1     0     0
  S     1.81750803  1  108.1886098  1    0.0000000  0     2     1     0
  C     1.78814248  1  105.3093526  1   57.8302344  1     3     2     1
  H     1.09526641  1  111.9010696  1   76.2137963  1     4     3     2
  H     2.19966371  1   92.3423593  1   99.3083642  1     2     1     3
  O     1.44797332  1  108.6688286  1  114.8585610  1     3     2     4
  O     1.44892322  1  106.6758192  1  131.5255464  1     3     2     7
  H     1.77564402  1   65.9122575  1  162.1818871  1     6     2     1
  H     1.75962182  1   59.6776917  1  -74.6419001  1     9     6     2
  H     2.19433077  1   93.5582815  1  166.1800853  1     2     1     6
  C     1.09885705  1   37.0104729  1   38.4927986  1    10     9     6
  C     1.10108019  1   40.1033135  1 -124.1993143  1    11     2     1
  H     1.09288516  1  112.7611180  1 -122.7792361  1     4     3     5
  H     1.09967869  1  110.1898340  1 -118.8566332  1     4     3    14
  H     1.10020182  1  107.2947961  1 -123.8041722  1    13    11     2
  H     1.09719141  1  106.8136322  1 -114.2358540  1    13    11    16