PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

2-butenyl p-tolyl sulfone   2160 2-Butenyl p-tolyl sulfone

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    #  Species Formula
  2150 Ethyl-t-butyl sulfoneC6H14O2S
  2151 Diethoxy ethylthiomethaneC7H16O2S
  2152 Benzyl methyl sulfoneC8H10O2S
  2153 p-Tolyl methyl sulfoneC8H10O2S
  2154 Di-i-butyl sulfoneC8H18O2S
  2155 Di-n-butyl sulfoneC8H18O2S
  2156 Di-tert-butyl sulfoneC8H18O2S
  2157 Diisobutyl sulfoneC8H18O2S
  2158 (E)-1-Methyl-4-(1-propenyl-sulfonyl)-benzeneC10H12O2S
  2159 1-Methyl-4-(1-methyl-ethenylsulfonyl) benzeneC10H12O2S
  2160 2-Butenyl p-tolyl sulfone C11H14O2S
  2161 2-Methyl-2-propenyl p-tolyl sulfoneC11H14O2S
  2162 3-Butenyl p-tolyl sulfoneC11H14O2S
  2163 Diphenyl sulfoneC12H10O2S
  2164 CysteineC3H7NO2S
  2165 MethionineC5H11NO2S
  2166 Sulfur trioxide (Geo)O3S
  2167 Sulfur trioxideO3S
  2168 HOSO2(-)HO3S
  2169 H2SO3H2O3S
  2170 Dimethyl sulfiteC2H6O3S


ΔHf: -57.5 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
2-Butenyl p-tolyl sulfone
 H=-57.5 HR=NIST
  C    -0.02381664 +1  -0.04356687 +1   0.02124808 +1
  C     0.61960422 +1   0.25401729 +1   1.22736575 +1
  C     1.32163136 +1   1.44737094 +1   1.36948372 +1
  C     1.39526313 +1   2.34309411 +1   0.30474079 +1
  C     0.73922821 +1   2.06176332 +1  -0.89077098 +1
  C     0.03627416 +1   0.86793872 +1  -1.03611916 +1
  C    -0.77537820 +1  -1.32188240 +1  -0.12016068 +1
  S     2.30830500 +1   3.84501398 +1   0.47616551 +1
  O     1.77408357 +1   4.79247827 +1  -0.47877414 +1
  O     2.38729162 +1   4.15669597 +1   1.88783562 +1
  C     3.95861639 +1   3.36222588 +1  -0.08057186 +1
  C     4.94349968 +1   4.40594438 +1   0.31060081 +1
  C     5.53260729 +1   5.21544948 +1  -0.57582739 +1
  C     6.50882952 +1   6.26699326 +1  -0.18083433 +1
  H     0.56599412 +1  -0.44649610 +1   2.05715832 +1
  H     1.80054803 +1   1.67506904 +1   2.32896737 +1
  H     0.75584383 +1   2.77574050 +1  -1.72268568 +1
  H    -0.47020174 +1   0.65012125 +1  -1.97295810 +1
  H    -1.65863870 +1  -1.33786635 +1   0.53816130 +1
  H    -1.13759082 +1  -1.49635855 +1  -1.14233832 +1
  H    -0.15683314 +1  -2.18980594 +1   0.15221012 +1
  H     3.94875856 +1   3.19909203 +1  -1.17649790 +1
  H     4.24271707 +1   2.38595767 +1   0.36026238 +1
  H     5.15381635 +1   4.47266843 +1   1.38041663 +1
  H     5.32604532 +1   5.15840495 +1  -1.64358670 +1
  H     7.52507044 +1   6.01045309 +1  -0.51295571 +1
  H     6.55065144 +1   6.42418555 +1   0.90599705 +1
  H     6.25424409 +1   7.23709829 +1  -0.63384490 +1