PM7 Accuracy

hydrogen isocyanate    922 Hydrogen isocyanate

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    #  Species Formula
   912 2,6-DiisopropylphenolC12H18O
   913 BenzophenoneC13H10O
   914 AnthoneC14H10O
   915 1,1'-DiadamantylketoneC21H30O
   916 Nitric oxide, cationNO
   917 Nitric oxideNO
   918 Nitrogen oxide (Geo)NO
   919 Lithium oxynitride (Geo)LiNO
   920 NCOCNO
   921 Hydrogen isocyanate (Geo)HCNO
   922 Hydrogen isocyanate HCNO
   923 FormamideCH3NO
   924 Formamide (Geo)CH3NO
   925 AcetaldoximeC2H5NO
   926 AcetamideC2H5NO
   927 IsoxazoleC3H3NO
   928 OxaloneC3H3NO
   929 AcrylamineC3H5NO
   930 MethoxyacetonitrileC3H5NO
   931 DimethylformamideC3H7NO
   932 N-Methyl acetamideC3H7NO


DHf: -24.3 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.: 11.6 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 isocyanate
 H=-24.3 HR=JANAF86 I=11.6 IR=LLNBS82
  H     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  N     0.98341004  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.21914772  1  137.8811896  1    0.0000000  0     2     1     0
  O     1.17343330  1  166.6805536  1 -179.9996572  1     3     2     1