PM7 Accuracy

methyl isothiocyanate   2113 Methyl isothiocyanate

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    #  Species Formula
  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
  2111 Hydrogen isothiocyanateHCNS
  2112 Methyl isothiocyanate (Geo)C2H3NS
  2113 Methyl isothiocyanate C2H3NS
  2114 Methyl thiocyanateC2H3NS
  2115 EthanethioamideC2H5NS
  2116 4-MethylthiazoleC4H5NS
  2117 BenzothiazoleC7H5NS
  2118 BenzenecarbothioamideC7H8NS
  2119 N,N-(Dimethyl)thiobenzamideC9H11NS
  2120 PhenothiazineC12H9NS
  2121 ThioureaCH4N2S
  2122 TetramethylthioureaC5H12N2S
  2123 4,6-Bis(isopropylamino)-2-methylmercapto)-s-triazineC10H19N5S


DHf: 27.1 kcal/mol,     REF: D. D. Wagman, W. H. Evans, V. B. Parker, T. Hawlow, S. M. Bailey, R. H. Schumm, Natl. Bur. Stand. (U.S.), Tech. Note, No 270-3 (1968) and "Errata in NBS Technical Note 270-8" (1981).
Dipole: 4.0 Debye,     REF: A. L. McClellan, "Tables of Experimental Dipole Moments," Freeman, San Francisco, 1963.
I.P.: 9.4 eV,     REF: R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
  
 PM7
Methyl isothiocyanate
 D=4.03 H=27.1 HR=WEPH1968 DR=MCC1963 I=9.37 IR=LLNBS82
  N    -0.01244673  1   0.00793452  1  -0.01779321  1
  C     1.37479429  1  -0.18468252  1  -0.24353506  1
  H     1.93645648  1   0.77026509  1  -0.16965506  1
  H     1.77910367  1  -0.87875843  1   0.52643664  1
  H     1.56659375  1  -0.63137164  1  -1.24160549  1
  C    -1.07155183  1   0.49529663  1  -0.27137789  1
  S    -2.55088997  1   0.99448805  1  -0.39459984  1