Accuracy

acetonitrile    456 Acetonitrile

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    #  Species Formula
   446 Hydrogen cyanideHCN
   447 Hydrogen isocyanideHCN
   448 CH2-NH2, cationCH4N
   449 CH2-NH2, radicalCH4N
   450 CH3-NH.CH4N
   451 CH3NH, anionCH4N
   452 Methylamine (Geo)CH5N
   453 MethylamineCH5N
   454 Lithium isocyanide (Geo)LiCN
   455 Lithium isocyanideLiCN
   456 Acetonitrile C2H3N
   457 Acetonitrile (Geo)C2H3N
   458 Methyl isocyanide (Geo)C2H3N
   459 Methyl isocyanideC2H3N
   460 Ethyleneimine (Azirane) (Geo)C2H5N
   461 Ethyleneimine (Azirane)C2H5N
   462 Dimethyl nitrogen, anionC2H6N
   463 DimethylamineC2H7N
   464 EthylamineC2H7N
   465 Dimethylamine (Geo)C2H7N
   466 N,N-Dimethylamine diboraneC2H11B2N


ΔHf: 17.7 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: 3.9 Debye,     REF: R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
I.P.: 12.2 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.
  
 SYMMETRY PM7
Acetonitrile
 D=3.92 I=12.21 IR=LLNBS82 HR=NIST DR=NLM1967 H=17.7 S=58.17 CP=12.48
 
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.43704144 +1    0.0000000 +0    0.0000000 +0     1     0     0
  H     1.10677351 +1  111.9212355 +1    0.0000000 +0     2     1     0
  H     1.10677351 +0  111.9212355 +0  120.0000000 +0     2     1     3
  H     1.10677351 +0  111.9212355 +0 -120.0000000 +0     2     1     3
  N     1.15704846 +1  180.0000000 +0    0.0000000 +0     1     2     3
 
   3  1    4    5
   3  2    4    5