PM7 Accuracy

ethyl cyanide    473 Ethyl cyanide

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    #  Species Formula
   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
   472 Acrylonitrile (Geo)C3H3N
   473 Ethyl cyanide C3H5N
   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
   482 (Z)-2-ButenenitrileC4H5N
   483 3-ButenenitrileC4H5N


DHf: 12.1 kcal/mol,     REF: D. R. Stull, E. F. Westrum, Jr., G. C. Sinke, "The Chemical Thermodynamics of Organic Compounds," Wiley, New York, N.Y., 1969.
I.P.: 11.9 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
Ethyl cyanide
 HR=SWS1969 H=12.1 I=11.9 IR=LLNBS82
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.52997604  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.44542681  1  110.6584369  1    0.0000000  0     2     1     0
  H     1.11719344  1  110.1348837  1  122.2275376  1     2     1     3
  H     1.11719139  1  110.1259000  1 -122.2110607  1     2     1     3
  H     1.09784769  1  111.6698758  1   60.0996733  1     1     2     3
  H     1.09694008  1  111.1537365  1 -179.9429514  1     1     2     3
  H     1.09786340  1  111.6781484  1  -59.9761907  1     1     2     3
  N     1.15672497  1  179.9989600  1    1.2124630  1     3     2     1