PM7 Accuracy

methyl isocyanide    461 Methyl isocyanide

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    #  Species Formula
   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
   459 Acetonitrile (Geo)C2H3N
   460 Methyl isocyanide (Geo)C2H3N
   461 Methyl isocyanide C2H3N
   462 Ethyleneimine (Azirane) (Geo)C2H5N
   463 Ethyleneimine (Azirane)C2H5N
   464 Dimethyl nitrogen, anionC2H6N
   465 DimethylamineC2H7N
   466 EthylamineC2H7N
   467 Dimethylamine (Geo)C2H7N
   468 N,N-Dimethylamine diboraneC2H11B2N
   469 CH.C.CNHC3N
   470 CH.C.CN (Geo)HC3N
   471 AcrylonitrileC3H3N


DHf: 39.1 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
Dipole: 3.8 Debye,     REF: R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
I.P.: 11.3 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
Methyl isocyanide
 D=3.85 H=39.08 I=11.32 IR=LLNBS82 HR=NIST DR=NLM1967
  N     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.41928410  1    0.0000000  0    0.0000000  0     1     0     0
  H     1.10845663  1  110.8043841  1    0.0000000  0     2     1     0
  H     1.10844975  1  110.8024903  1  120.0000000  0     2     1     3
  H     1.10843101  1  110.7972416  1 -120.0000000  0     2     1     3
  C     1.17618416  1  180.0000000  0    0.0000000  1     1     2     3