PM7 Accuracy

di-i-butyl sulfone   2156 Di-i-butyl sulfone

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    #  Species Formula
  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 sulfoneC6H14O2S
  2153 Diethoxy ethylthiomethaneC7H16O2S
  2154 Benzyl methyl sulfoneC8H10O2S
  2155 p-Tolyl methyl sulfoneC8H10O2S
  2156 Di-i-butyl sulfone C8H18O2S
  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
  2163 2-Methyl-2-propenyl p-tolyl sulfoneC11H14O2S
  2164 3-Butenyl p-tolyl sulfoneC11H14O2S
  2165 Diphenyl sulfoneC12H10O2S
  2166 CysteineC3H7NO2S


DHf: -128.0 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
Di-i-butyl sulfone
 H=-128.0 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.53051272  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53808526  1  111.5593557  1    0.0000000  0     2     1     0
  S     1.82421725  1  109.4830903  1  164.1802698  1     3     2     1
  C     1.82369123  1  105.9058407  1 -154.3127596  1     4     3     2
  C     1.53738427  1  109.7110550  1  155.3826851  1     5     4     3
  C     1.53088295  1  111.5119133  1 -163.3680067  1     6     5     4
  C     1.52435658  1  110.6811249  1  122.8152213  1     5     4     6
  C     1.52443991  1  110.8615622  1  122.3070367  1     3     2     4
  O     1.45260825  1  106.2781864  1  112.6580501  1     4     3     5
  O     1.44876180  1  108.6428964  1  130.6466154  1     4     3    10
  H     1.09537438  1  111.6254439  1  -59.8693558  1     1     2     3
  H     1.09483488  1  111.9730119  1  120.8491675  1     1     2    12
  H     1.09649134  1  110.8489757  1  119.6929189  1     1     2    13
  H     1.11438345  1  108.5711473  1  122.5437929  1     2     1     3
  H     1.10879803  1  109.6342591  1  114.7568888  1     2     1    15
  H     1.11475057  1  108.1146789  1  119.8127427  1     3     2     9
  H     1.11568848  1  108.1169012  1  119.6472483  1     5     4     8
  H     1.11442182  1  110.9304436  1  121.0923834  1     6     5     7
  H     1.10871393  1  110.4849509  1  116.6721780  1     6     5    19
  H     1.09477233  1  111.9557168  1  -60.7385522  1     7     6     5
  H     1.09537586  1  111.5638692  1  120.8034967  1     7     6    21
  H     1.09634753  1  110.8722443  1  119.4709018  1     7     6    22
  H     1.10265512  1  112.1747839  1  -54.1309110  1     8     5     4
  H     1.09528337  1  113.0989326  1  121.5644810  1     8     5    24
  H     1.09862646  1  110.9399628  1  119.5939425  1     8     5    25
  H     1.09543663  1  113.1556777  1  172.3909486  1     9     3     2
  H     1.10288556  1  112.0827670  1  121.3378424  1     9     3    27
  H     1.09848183  1  110.9536038  1  118.8317010  1     9     3    28