PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

hydrogen isothiocyanate   2109 Hydrogen isothiocyanate

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    #  Species Formula
  2099 ToluenethiolC7H8S
  2100 3(tert-Butyl)-1-propeneC7H14S
  2101 1-HeptanethiolC7H16S
  2102 Benzyl methyl sulfideC8H10S
  2103 Ethyl phenyl sulfideC8H10S
  2104 Di-tert-butyl sulfideC8H18S
  2105 Diisobutyl sulfideC8H18S
  2106 Diphenyl sulfideC12H10S
  2107 Sulfur nitride (Geo)NS
  2108 Sulfur nitrideNS
  2109 Hydrogen isothiocyanate HCNS
  2110 Methyl isothiocyanate (Geo)C2H3NS
  2111 Methyl isothiocyanateC2H3NS
  2112 Methyl thiocyanateC2H3NS
  2113 EthanethioamideC2H5NS
  2114 4-MethylthiazoleC4H5NS
  2115 BenzothiazoleC7H5NS
  2116 BenzenecarbothioamideC7H8NS
  2117 N,N-(Dimethyl)thiobenzamideC9H11NS
  2118 PhenothiazineC12H9NS
  2119 ThioureaCH4N2S


ΔHf: 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