PM7 Accuracy

pyrrole    485 Pyrrole

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    #  Species Formula
   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
   484 Pyrrole (Geo)C4H5N
   485 Pyrrole C4H5N
   486 ButanenitrileC4H7N
   487 Isobutane nitrileC4H7N
   488 PyrrolidineC4H9N
   489 2-ButylamineC4H11N
   490 2-Methyl-1-propylamineC4H11N
   491 N-ButylamineC4H11N
   492 t-ButylamineC4H11N
   493 Pyridine (Geo)C5H5N
   494 PyridineC5H5N
   495 N-Methyl pyrroleC5H7N


DHf: 25.9 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 1.7 Debye,     REF: L. Nygaard, J. T. Nielsen, J. Kirchheimer, G. Maltesen, J. Rastrup-Andersen, G. O. Sorensen, J. Mol. Struct., 3, 491 (1969).
I.P.: 8.2 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.
  
 GEO-OK PM7
Pyrrole
 DR=NNKMRS69 I=8.21 IR=LLNBS82 D=1.74 H=25.9 HR=C&P1970
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.39347077  1    0.0000000  0    0.0000000  0     1     0     0
  N     1.39024047  1  108.0918758  1    0.0000000  0     2     1     0
  C     1.39026025  1  108.8126753  1   -0.0149312  1     3     2     1
  C     1.42313839  1  107.4999118  1   -0.0156988  1     1     2     3
  H     1.06764581  1  126.7186561  1 -179.9997371  1     1     2     3
  H     1.06995603  1  129.8295100  1 -179.9989980  1     2     1     5
  H     0.99194274  1  125.5507280  1 -179.9984686  1     3     2     1
  H     1.07001518  1  122.2030547  1  179.9999644  1     4     3     2
  H     1.06766301  1  125.6960565  1  179.9985119  1     5     1     2