PM7 Accuracy

hydrogen cyanide    448 Hydrogen cyanide

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    #  Species Formula
   438 Ammonia (Geo)H3N
   439 Ammonium, cationH4N
   440 LiNH2H2LiN
   441 LiNH2 (Geo)H2LiN
   442 BH2-NH2 (Geo)H4BN
   443 BH3-NH3H6BN
   444 BH3-NH3 (Geo)H6BN
   445 Cyanide (Geo)CN
   446 CyanideCN
   447 Hydrogen cyanide (Geo)HCN
   448 Hydrogen cyanide HCN
   449 Hydrogen isocyanideHCN
   450 CH2-NH2, cationCH4N
   451 CH2-NH2, radicalCH4N
   452 CH3-NH.CH4N
   453 CH3NH, anionCH4N
   454 Methylamine (Geo)CH5N
   455 MethylamineCH5N
   456 Lithium isocyanide (Geo)LiCN
   457 Lithium isocyanideLiCN
   458 AcetonitrileC2H3N


DHf: 32.3 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).
Dipole: 3.0 Debye,     REF: R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
I.P.: 13.6 eV,     REF: D. W. Turner, C. Baker, A. D. Baker, C. R. Brundle, "Molecular Photoelectron Spectroscopy," Wiley-Interscience, London, 1970.
  
 PM7
Hydrogen cyanide
 DR=NLM1967 I=13.60 IR=TBBB1970 D=2.98 HR=JANAF86 H=32.3
  N     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.15383961  1    0.0000000  0    0.0000000  0     1     0     0
  H     1.04420815  1  180.0000000  1    0.0000000  0     2     1     0