PM7 Accuracy

3-pyridinol    946 3-Pyridinol

(Previous)     (Back)     (Next)         Geometry predicted using PM7

   

    #  Species Formula
   936 5-Methyl isoxazoleC4H5NO
   937 2-PyrrolidinoneC4H7NO
   938 4,5-Dihydro-2-methyl oxazoleC4H7NO
   939 MethacrylamideC4H7NO
   940 2-Methyl propanamideC4H9NO
   941 ButanamideC4H9NO
   942 IsobutylamideC4H9NO
   943 N,N-dimethyl acetamideC4H9NO
   944 N,N-Diethyl-hydroxylamineC4H11NO
   945 2-PyridinolC5H5NO
   946 3-Pyridinol C5H5NO
   947 4-PyridinolC5H5NO
   948 Pyridine 1 oxideC5H5NO
   949 3,5-Dimethyl isoxazoleC5H7NO
   950 1-Methyl-2-pyrrolidinoneC5H9NO
   951 2-Ethyl-4,5-dihydro-oxazoleC5H9NO
   952 N,N-Dimethylamino-2-propen-3-alC5H9NO
   953 1-(Dimethylamino)-2-propanoneC5H11NO
   954 2,2-Dimethyl-propanamideC5H11NO
   955 N,N-Dimethyl propanamideC5H11NO
   956 2-Hydroxy-6-methylpyridineC6H7NO


DHf: -10.4 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.
  
 PM7
3-Pyridinol
 H=-10.4 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.39935514  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.39443942  1  119.0064643  1    0.0000000  0     2     1     0
  C     1.39291107  1  117.6347914  1    0.0063933  1     3     2     1
  C     1.41259492  1  120.5040462  1    0.0056019  1     4     3     2
  N     1.33713088  1  121.0127769  1    0.0057512  1     5     4     3
  H     1.95584766  1   96.1234478  1 -179.9991233  1     4     3     5
  H     1.09483653  1  121.7005915  1 -179.9946222  1     1     2     3
  H     1.08732123  1  120.4292136  1  179.9969532  1     2     1     3
  H     1.08539036  1  120.9190258  1 -179.9984558  1     3     2     4
  O     0.98960283  1   39.9089239  1  179.9931835  1     7     4     3
  H     1.09459157  1  121.3099704  1  179.9974070  1     5     4     6