Accuracy

c4h4nhr    378 Pyrrole (Geo)

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    #  Species Formula
   368 Acrylonitrile (Geo)C3H3N
   369 Ethyl cyanideC3H5N
   370 CyclopropylamineC3H7N
   371 IsopropylamineC3H9N
   372 Trimethylamine (Geo)C3H9N
   373 n-PropylamineC3H9N
   374 TrimethylamineC3H9N
   375 (E)-2-ButenenitrileC4H5N
   376 (Z)-2-ButenenitrileC4H5N
   377 3-ButenenitrileC4H5N
   378 Pyrrole (Geo) C4H5N
   379 PyrroleC4H5N
   380 ButanenitrileC4H7N
   381 Isobutane nitrileC4H7N
   382 PyrrolidineC4H9N
   383 2-ButylamineC4H11N
   384 2-Methyl-1-propylamineC4H11N
   385 N-ButylamineC4H11N
   386 t-ButylamineC4H11N
   387 Pyridine (Geo)C5H5N
   388 PyridineC5H5N


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.
  
 PM6-D3H4 HTML OPTIMIZATION\OPT\TEST.RP" HTML PRECISE
Pyrrole
 GR=NIST <C-N> <><C-N-C> <C3-C2> <C-C-N> <C4-C3>
  N     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.37000000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39333979 +1  109.8000000 +1    0.0000000 +0     1     2     0
  C     1.38200000 +1  107.7000000 +1    0.0000000 +0     2     1     3
  C     1.41700000 +1  108.5800096 +1    0.0000000 +0     4     2     1
  H     1.07591898 +1  121.8461740 +1  180.0000000 +0     2     1     3
  H     1.06776348 +1  122.3386420 +1  180.0000000 +0     3     1     2
  H     1.07015153 +1  125.5626832 +1  180.0000000 +0     4     5     1
  H     1.06415335 +1  127.3035030 +1  180.0000000 +0     5     4     1
  H     0.99191472 +1  126.6810667 +1  179.9999708 +1     1     2     3