The geometric structures of the three lowest-energy tautomers of uracil have been calculated at the 6-31G** SCF level. Their relative energies have been calculated with the inclusion of correlation and zero-point energy effects. The dioxo-form is predicted to be the most stable, with the 2-hydroxy-4-oxo and 2-oxo-4-hydroxy forms being higher in energy by 46 and 52 kJ mol–1, respectively.
I. R. Gould and I. H. Hillier, J. Chem. Soc., Perkin Trans. 2, 1990, 329 DOI: 10.1039/P29900000329
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