PM7 Accuracy

benzenecarbothioamide   2118 Benzenecarbothioamide

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    #  Species Formula
  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
  2115 EthanethioamideC2H5NS
  2116 4-MethylthiazoleC4H5NS
  2117 BenzothiazoleC7H5NS
  2118 Benzenecarbothioamide C7H8NS
  2119 N,N-(Dimethyl)thiobenzamideC9H11NS
  2120 PhenothiazineC12H9NS
  2121 ThioureaCH4N2S
  2122 TetramethylthioureaC5H12N2S
  2123 4,6-Bis(isopropylamino)-2-methylmercapto)-s-triazineC10H19N5S
  2124 Sulfur monoxide (triplet)OS
  2125 HOSHOS
  2126 Carbon oxysulfideCOS
  2127 Ethyne sulfenic acidC2H2OS
  2128 Thiolacetic acidC2H4OS


DHf: 35.3 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.
  
 INT PM7
Benzenecarbothioamide
 H=35.33 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.39264766  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.39407815  1  120.1280675  1    0.0000000  0     2     1     0
  C     1.39399508  1  120.0445208  1    0.0877221  1     3     2     1
  C     1.39250452  1  120.0819753  1   -0.0210270  1     4     3     2
  C     1.39752277  1  119.8323199  1    0.0702643  1     1     2     3
  C     1.46009366  1  120.0383299  1  179.6700740  1     6     1     2
  S     1.71663904  1  120.7015357  1  -72.8330396  1     7     6     1
  H     1.08819916  1  120.2139584  1 -179.9346788  1     5     4     3
  N     1.35914499  1  119.4220170  1  107.5934960  1     7     6     1
  H     1.08981888  1  120.2520745  1  179.5800582  1     1     2     3
  H     1.33567066  1  103.6587537  1  -71.9238205  1     8     7     6
  H     1.08846993  1  119.8555103  1 -179.8793166  1     2     1     3
  H     1.08817047  1  119.9776653  1 -179.8647330  1     3     2     1
  H     0.99785321  1  120.3939640  1   -8.4061905  1    10     7     6
  H     1.08833274  1  120.0190106  1 -179.9753010  1     4     3     2
  H     0.99946547  1  121.2928496  1 -175.3801768  1    10     7     6