PM7 Accuracy

ethyl-t-butyl sulfone   2152 Ethyl-t-butyl sulfone

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    #  Species Formula
  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 sulfoneC5H12O2S
  2150 Methyl-t-butyl sulfoneC5H12O2S
  2151 Di-n-propyl sulfoneC6H14O2S
  2152 Ethyl-t-butyl sulfone C6H14O2S
  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
  2160 (E)-1-Methyl-4-(1-propenyl-sulfonyl)-benzeneC10H12O2S
  2161 1-Methyl-4-(1-methyl-ethenylsulfonyl) benzeneC10H12O2S
  2162 2-Butenyl p-tolyl sulfoneC11H14O2S


DHf: -117.4 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
Ethyl-t-butyl sulfone
 H=-117.44 HR=NIST
  H     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  H     2.53786673  1    0.0000000  0    0.0000000  0     1     0     0
  C     2.90565533  1   65.0599284  1    0.0000000  0     1     2     0
  S     1.80424577  1   76.4607507  1  -83.0755421  1     3     1     2
  C     1.83638392  1  106.0728817  1   26.6011666  1     4     3     1
  C     1.09475092  1   88.8066133  1 -101.7445617  1     1     2     3
  H     1.77543289  1  120.6875371  1   80.6218153  1     2     1     3
  O     1.45034038  1  107.5467023  1  114.3263092  1     4     3     5
  O     1.45031817  1  107.6908729  1  131.3450833  1     4     3     8
  H     1.76034350  1   59.5677271  1   73.6396419  1     7     2     1
  H     2.19756026  1   92.7683340  1 -155.8660465  1     5     4     3
  H     1.10593648  1   93.2950324  1  109.6455874  1     3     1     4
  H     1.77215639  1   66.2076393  1  -91.4240587  1    11     5     4
  H     1.76360748  1   59.8318054  1  -74.7595751  1    13    11     5
  H     1.10530863  1   43.7927304  1  110.5025950  1     3     1    12
  C     1.52257667  1  150.4663008  1   31.6427707  1     3     1    15
  C     1.10182748  1   35.9304367  1  -39.5331836  1     7     2    10
  C     1.10050256  1   40.1026475  1  -32.5865230  1    11     5    13
  H     1.10176264  1  107.8994520  1  153.3713578  1     6     1     2
  H     1.09870108  1  106.6061093  1  113.7504774  1     6     1    19
  H     1.10079566  1  112.2697491  1  160.0382575  1    16     3     1
  H     1.10124826  1  112.2145900  1 -120.8026436  1    16     3    21
  H     1.09744611  1  111.0783703  1 -119.5943293  1    16     3    22