PM7 Accuracy

hydrogen isothiocyanate   2111 Hydrogen isothiocyanate

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    #  Species Formula
  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
  2111 Hydrogen isothiocyanate HCNS
  2112 Methyl isothiocyanate (Geo)C2H3NS
  2113 Methyl isothiocyanateC2H3NS
  2114 Methyl thiocyanateC2H3NS
  2115 EthanethioamideC2H5NS
  2116 4-MethylthiazoleC4H5NS
  2117 BenzothiazoleC7H5NS
  2118 BenzenecarbothioamideC7H8NS
  2119 N,N-(Dimethyl)thiobenzamideC9H11NS
  2120 PhenothiazineC12H9NS
  2121 ThioureaCH4N2S


DHf: 30.0 kcal/mol,     REF: M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. McDonald, A. N. Syverud, JANAF Thermochemical Tables, Third Edition, J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
I.P.: 9.9 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
Hydrogen isothiocyanate
 H=30.0 HR=JANAF86 I=9.94 IR=LLNBS82
  H     0.00388539  1  -0.00563856  1   0.00000049  1
  N     0.95334698  1  -0.16552507  1  -0.00029243  1
  C     2.13611186  1  -0.07900684  1  -0.00014271  1
  S     3.70484390  1  -0.08578405  1  -0.00019015  1