Accuracy

3-butenyl p-tolyl sulfone   2161 3-Butenyl p-tolyl sulfone

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    #  Species Formula
  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
  2158 1-Methyl-4-(1-methyl-ethenylsulfonyl) benzeneC10H12O2S
  2159 2-Butenyl p-tolyl sulfoneC11H14O2S
  2160 2-Methyl-2-propenyl p-tolyl sulfoneC11H14O2S
  2161 3-Butenyl p-tolyl sulfone C11H14O2S
  2162 Diphenyl sulfoneC12H10O2S
  2163 CysteineC3H7NO2S
  2164 MethionineC5H11NO2S
  2165 Sulfur trioxide (Geo)O3S
  2166 Sulfur trioxideO3S
  2167 HOSO2(-)HO3S
  2168 H2SO3H2O3S
  2169 Dimethyl sulfiteC2H6O3S
  2170 Dimethyl sulfite (Geo)C2H6O3S
  2171 (CH3O)(C2H5O)SOC3H8O3S


ΔHf: -54.0 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
3-Butenyl p-tolyl sulfone
 H=-54 HR=NIST
  C    -0.08284479 +1  -0.01734021 +1   0.02440919 +1
  C     0.74224460 +1   0.11286890 +1  -1.09775386 +1
  C     1.42139735 +1   1.30477366 +1  -1.33097263 +1
  C     1.29162094 +1   2.36751215 +1  -0.43854725 +1
  C     0.45297470 +1   2.25078849 +1   0.66723780 +1
  C    -0.22896478 +1   1.05916119 +1   0.90290769 +1
  C    -0.80674738 +1  -1.29628577 +1   0.26410873 +1
  S     2.16382536 +1   3.87198478 +1  -0.72835717 +1
  O     2.42279126 +1   3.97270585 +1  -2.14962192 +1
  O     1.47626001 +1   4.93091733 +1  -0.01763212 +1
  C     3.74529566 +1   3.60265471 +1   0.09358688 +1
  C     4.60390872 +1   4.86877722 +1   0.07788435 +1
  C     5.91504118 +1   4.64252831 +1   0.76552057 +1
  C     7.04011206 +1   5.25179513 +1   0.39220377 +1
  H     0.84620386 +1  -0.71669423 +1  -1.79297669 +1
  H     2.04166663 +1   1.39824001 +1  -2.23005275 +1
  H     0.30594963 +1   3.09322134 +1   1.35369676 +1
  H    -0.88158750 +1   0.97232567 +1   1.76823904 +1
  H    -1.38017233 +1  -1.29623284 +1   1.20115909 +1
  H    -1.52125211 +1  -1.50757162 +1  -0.54708950 +1
  H    -0.11397568 +1  -2.15033787 +1   0.31240524 +1
  H     4.29154325 +1   2.77834622 +1  -0.40333561 +1
  H     3.57780728 +1   3.27144031 +1   1.13494950 +1
  H     4.07483640 +1   5.71059431 +1   0.58761625 +1
  H     5.88946669 +1   3.95684069 +1   1.61094108 +1
  H     7.10896786 +1   5.93747959 +1  -0.43787535 +1
  H     7.98621057 +1   5.11216853 +1   0.88971475 +1
  H     4.76797443 +1   5.21759665 +1  -0.96726063 +1