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The infrared spectrum of orotic acid (6-carboxyuracil) isolated in a low-temperature argon matrix is presented, for the first time. This molecule is a key precursor in the biosynthesis of all pyrimidine nucleotides in living organisms. The comprehensive theoretical studies on the rotational isomerism of orotic acid have been performed by an ab initio MP2 and three density functional methods (B3LYP,...