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

hydrogen isocyanate    921 Hydrogen isocyanate

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    #  Species Formula
   911 2,6-DiisopropylphenolC12H18O
   912 BenzophenoneC13H10O
   913 AnthoneC14H10O
   914 1,1'-DiadamantylketoneC21H30O
   915 Nitric oxide, cationNO
   916 Nitric oxideNO
   917 Nitrogen oxide (Geo)NO
   918 Lithium oxynitride (Geo)LiNO
   919 NCOCNO
   920 Hydrogen isocyanate (Geo)HCNO
   921 Hydrogen isocyanate HCNO
   922 FormamideCH3NO
   923 Formamide (Geo)CH3NO
   924 AcetaldoximeC2H5NO
   925 AcetamideC2H5NO
   926 IsoxazoleC3H3NO
   927 OxaloneC3H3NO
   928 AcrylamineC3H5NO
   929 MethoxyacetonitrileC3H5NO
   930 DimethylformamideC3H7NO
   931 N-Methyl acetamideC3H7NO


ΔHf: -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