Accuracy

4-amino-2(1h)-pyrimidinone    882 4-Amino-2(1H)-pyrimidinone

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

    

    #  Species Formula
   872 UreaCH4N2O
   873 N-Methyl ureaC2H6N2O
   874 Dimethyl furazanC4H6N2O
   875 IsopropylureaC4H10N2O
   876 5-Amino-3,4-dimethylisoxazoleC5H8N2O
   877 (1-Methylpropyl) ureaC5H12N2O
   878 TetramethylureaC5H12N2O
   879 N,N-diethylureaC5H12N2O
   880 CEB (Torsion angle) (Geo)C13H12N2O
   881 1D88_B3P (Torsion angle) (Geo)C14H14N2O
   882 4-Amino-2(1H)-pyrimidinone C4H5N3O
   883 2ME_B3P (Torsion angle) (Geo)C22H26N4O
   884 Oxygen (Singlet)O2
   885 Hydrogen peroxide (Geo)H2O2
   886 Hydrogen peroxideH2O2
   887 Carbon dioxideCO2
   888 Carbon dioxide (Geo)CO2
   889 Formate, anionHCO2
   890 Formic acidCH2O2
   891 Formic acid (Geo)CH2O2
   892 trans Glyoxal (Geo)C2H2O2


ΔHf: -14.2 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.
  

4-Amino-2(1H)-pyrimidinone
 H=-14.2 HR=NIST
  N     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.35033079 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39371894 +1  122.9742137 +1    0.0000000 +0     2     1     0
  C     1.41906453 +1  117.2476086 +1    0.0189406 +1     3     2     1
  N     1.36922792 +1  121.1976623 +1    0.0190651 +1     4     3     2
  C     1.35825339 +1  115.7813281 +1   -0.0378429 +1     5     4     3
  O     1.34071564 +1  117.1961707 +1  179.9702247 +1     6     5     4
  N     1.36652344 +1  122.8544746 +1 -179.9917552 +1     4     3     5
  H     1.09929360 +1  115.0702749 +1 -179.9863455 +1     2     1     3
  H     1.07895299 +1  121.3393058 +1  179.9998010 +1     3     2     4
  H     1.00691969 +1  110.4874319 +1    0.0004991 +1     7     6     5
  H     1.00157270 +1  120.2817068 +1 -179.9937165 +1     8     4     3
  H     0.99524272 +1  121.2653269 +1 -179.9985473 +1     8     4    12