Accuracy

acetonitrile    355 Acetonitrile

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    #  Species Formula
   345 Ammonium, cationH4N
   346 5,6-Dibutyl-5,6-bis(4-tert-butylphenyl)decaneC38H62
   347 CyanideCN
   348 Hydrogen cyanide (Geo)HCN
   349 Hydrogen cyanideHCN
   350 CH2-NH2, cationCH4N
   351 CH3-NH.CH4N
   352 CH3NH, anionCH4N
   353 Methylamine (Geo)CH5N
   354 MethylamineCH5N
   355 Acetonitrile C2H3N
   356 Acetonitrile (Geo)C2H3N
   357 Methyl isocyanide (Geo)C2H3N
   358 Methyl isocyanideC2H3N
   359 Ethyleneimine (Azirane) (Geo)C2H5N
   360 Ethyleneimine (Azirane)C2H5N
   361 Dimethyl nitrogen, anionC2H6N
   362 DimethylamineC2H7N
   363 EthylamineC2H7N
   364 Dimethylamine (Geo)C2H7N
   365 CH.C.CNHC3N


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
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