PM7 Accuracy

benzyl methyl sulfide   2104 Benzyl methyl sulfide

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    #  Species Formula
  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 sulfideC7H8S
  2101 ToluenethiolC7H8S
  2102 3(tert-Butyl)-1-propeneC7H14S
  2103 1-HeptanethiolC7H16S
  2104 Benzyl methyl sulfide C8H10S
  2105 Ethyl phenyl sulfideC8H10S
  2106 Di-tert-butyl sulfideC8H18S
  2107 Diisobutyl sulfideC8H18S
  2108 Diphenyl sulfideC12H10S
  2109 Sulfur nitride (Geo)NS
  2110 Sulfur nitrideNS
  2111 Hydrogen isothiocyanateHCNS
  2112 Methyl isothiocyanate (Geo)C2H3NS
  2113 Methyl isothiocyanateC2H3NS
  2114 Methyl thiocyanateC2H3NS


DHf: 19.0 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
Benzyl methyl sulfide
 H=19 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.39776672  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.39290097  1  120.0334009  1    0.0000000  0     2     1     0
  C     1.39379600  1  120.1394577  1   -0.0321578  1     3     2     1
  C     1.39406009  1  119.9052509  1    0.0653613  1     4     3     2
  C     1.39268579  1  120.1444820  1   -0.0905672  1     5     4     3
  C     1.48802087  1  120.1365813  1 -179.9123543  1     1     2     3
  S     1.84286228  1  105.9973479  1   89.9896941  1     7     1     2
  C     1.82133589  1  101.6653646  1  179.8661761  1     8     7     1
  H     1.08835435  1  120.0939205  1  179.6491506  1     2     1     3
  H     1.08822756  1  119.8546400  1  179.9144203  1     3     2     4
  H     1.08760576  1  120.0582268  1  179.9099890  1     4     3     5
  H     1.08820379  1  119.9897518  1  179.9216272  1     5     4     6
  H     1.08837403  1  119.8747093  1  179.6879836  1     6     5     4
  H     1.10579241  1  112.1831759  1 -120.2549002  1     7     1     8
  H     1.10577797  1  112.1799156  1 -119.5000270  1     7     1    15
  H     1.09362022  1  112.1375775  1  -61.3420759  1     9     8     7
  H     1.09371033  1  112.1219374  1  122.6836971  1     9     8    17
  H     1.09762108  1  107.7795299  1  118.6280002  1     9     8    18