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

acetonitrile    458 Acetonitrile

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    #  Species Formula
   448 Hydrogen cyanideHCN
   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 Acetonitrile C2H3N
   459 Acetonitrile (Geo)C2H3N
   460 Methyl isocyanide (Geo)C2H3N
   461 Methyl isocyanideC2H3N
   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


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