PM7 Accuracy

methyl phenyl sulfide   2100 Methyl phenyl sulfide

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    #  Species Formula
  2090 MethylpropylthioetherC4H10S
  2091 (CH3CH2)2S-BH3H13BC4S
  2092 CyclopentanthiolC5H10S
  2093 ThiacyclohexaneC5H10S
  2094 ThiophenolC6H6S
  2095 CyclohexanethiolC6H12S
  2096 2,3-Dimethyl-2-butanethiolC6H14S
  2097 2-Methyl-2-pentanethiolC6H14S
  2098 Butyl ethyl sulfideC6H14S
  2099 Methyl pentyl sulfideC6H14S
  2100 Methyl phenyl sulfide C7H8S
  2101 ToluenethiolC7H8S
  2102 3(tert-Butyl)-1-propeneC7H14S
  2103 1-HeptanethiolC7H16S
  2104 Benzyl methyl sulfideC8H10S
  2105 Ethyl phenyl sulfideC8H10S
  2106 Di-tert-butyl sulfideC8H18S
  2107 Diisobutyl sulfideC8H18S
  2108 Diphenyl sulfideC12H10S
  2109 Sulfur nitride (Geo)NS
  2110 Sulfur nitrideNS


DHf: 23.2 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 phenyl sulfide
 H=23.25 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.39215141  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.39480895  1  120.2815043  1    0.0000000  0     2     1     0
  C     1.39248591  1  119.7614726  1    0.0221466  1     3     2     1
  C     1.39491881  1  120.3085467  1    0.0000254  1     4     3     2
  C     1.39298239  1  119.7124042  1    0.0210485  1     5     4     3
  S     1.76894562  1  123.8146394  1 -179.9964135  1     6     5     4
  C     1.81828053  1  105.7578453  1   -0.8267640  1     7     6     5
  H     1.08829367  1  118.8129161  1 -179.9867637  1     5     4     6
  H     1.09497537  1  112.3930901  1   62.8687114  1     8     7     6
  H     1.09091239  1  119.1581249  1  179.9989119  1     1     2     3
  H     1.09506695  1  112.4383881  1 -123.3113794  1     8     7    10
  H     1.08905280  1  119.7860680  1 -179.9878223  1     2     1     3
  H     1.09894603  1  107.3525704  1 -118.3101833  1     8     7    12
  H     1.08775026  1  120.0642384  1  179.9883465  1     3     2     4
  H     1.08901111  1  119.9939425  1 -179.9746168  1     4     3     5