Accuracy

methyl-t-butyl sulfone   2147 Methyl-t-butyl sulfone

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

    

    #  Species Formula
  2137 Sulfur dioxideO2S
  2138 S(OH)2H2O2S
  2139 Dimethyl sulfoneC2H6O2S
  2140 Dimethyl sulfone (Geo)C2H6O2S
  2141 Methylethyl sulfoneC3H8O2S
  2142 2,5-Dihydrothiophene sulfoneC4H6O2S
  2143 Divinyl sulfoneC4H6O2S
  2144 Diethyl sulfoneC4H10O2S
  2145 Methyl-i-propyl sulfoneC4H10O2S
  2146 Methyl n-butyl sulfoneC5H12O2S
  2147 Methyl-t-butyl sulfone C5H12O2S
  2148 Di-n-propyl sulfoneC6H14O2S
  2149 Ethyl-t-butyl sulfoneC6H14O2S
  2150 Diethoxy ethylthiomethaneC7H16O2S
  2151 Benzyl methyl sulfoneC8H10O2S
  2152 p-Tolyl methyl sulfoneC8H10O2S
  2153 Di-i-butyl sulfoneC8H18O2S
  2154 Di-n-butyl sulfoneC8H18O2S
  2155 Di-tert-butyl sulfoneC8H18O2S
  2156 Diisobutyl sulfoneC8H18O2S
  2157 (E)-1-Methyl-4-(1-propenyl-sulfonyl)-benzeneC10H12O2S


ΔHf: -113.1 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
Methyl-t-butyl sulfone
 H=-113.1 HR=NIST
  H     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  H     2.54135046 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.91308171 +1   64.9275260 +1    0.0000000 +0     1     2     0
  S     1.78770963 +1   76.5531537 +1  -82.8026266 +1     3     1     2
  C     1.83430204 +1  106.5412656 +1   26.3176401 +1     4     3     1
  C     1.09538293 +1   88.7259057 +1 -101.2371914 +1     1     2     3
  H     1.77579882 +1  120.7568905 +1   81.0704477 +1     2     1     3
  O     1.44968897 +1  107.2255892 +1  114.6975136 +1     4     3     5
  O     1.44960598 +1  107.2106071 +1  130.6831011 +1     4     3     8
  H     1.75980323 +1   59.5855413 +1   72.9793426 +1     7     2     1
  H     2.19838570 +1   92.8285230 +1 -155.6276619 +1     5     4     3
  H     1.09432012 +1   95.0517082 +1  111.6738279 +1     3     1     4
  H     1.77230927 +1   66.2024289 +1  -91.4703125 +1    11     5     4
  H     1.76310073 +1   59.8160955 +1  -74.7518106 +1    13    11     5
  H     1.09406666 +1   48.1151476 +1  110.7711549 +1     3     1    12
  H     1.09940937 +1  151.8168190 +1   29.4783650 +1     3     1    15
  C     1.10169610 +1   35.9259859 +1  -39.5196187 +1     7     2    10
  C     1.09685405 +1   36.7030852 +1   38.7619333 +1    14    13    11
  H     1.10172524 +1  107.8708028 +1  153.2594541 +1     6     1     2
  H     1.09869466 +1  106.4732103 +1  113.6050971 +1     6     1    19