PM7 Accuracy

acrylonitrile    471 Acrylonitrile

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    #  Species Formula
   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
   469 CH.C.CNHC3N
   470 CH.C.CN (Geo)HC3N
   471 Acrylonitrile C3H3N
   472 Acrylonitrile (Geo)C3H3N
   473 Ethyl cyanideC3H5N
   474 CyclopropylamineC3H7N
   475 IsopropylamineC3H9N
   476 Trimethylamine (Geo)C3H9N
   477 n-PropylamineC3H9N
   478 TrimethylamineC3H9N
   479 Trimethyamine-Borane adductH12BC3N
   480 Trimethylborane-Ammonia adductH12BC3N
   481 (E)-2-ButenenitrileC4H5N


DHf: 44.1 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
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.: 10.9 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
Acrylonitrile
 I=10.91 IR=LLNBS82 D=3.87 H=44.1 HR=C&P1970 DR=NLM1967
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.33537822  1    0.0000000  0    0.0000000  0     1     0     0
  H     1.09677058  1  122.9607751  1    0.0000000  0     2     1     0
  H     1.08289725  1  123.0197105  1   -0.0001400  1     1     2     3
  H     1.08293263  1  123.8709669  1  179.9971900  1     1     2     3
  C     1.42108892  1  122.0123729  1    0.0095099  1     2     1     5
  N     1.15765436  1  179.4867967  1  177.3495639  1     6     2     1