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We calculate harmonic frequencies of the three most abundant carbonic acidconformers. For this, different model chemistries are investigated with respectto their benefits and shortcomings. Based on these results we use perturbationtheory to calculate anharmonic corrections at the {\omega}B97XD/aug-cc-pVXZ,X=D,T,Q, level of theory and compare them with recent experimental data andtheoretical predictions. A discrete variable representation method is used topredict the large anharmonic contributions to the frequencies of the stretchingvibrations in the hydrogen bonds in the carbonic acid dimer. Moreover, were-investigate the energetics of the formation of the carbonic acid dimer fromits constituents water and carbon dioxide using a high-level extrapolationmethod. We find that the {\omega}B97XD functional performs well in estimatingthe fundamental frequencies of the carbonic acid conformers. Concerning thereaction energetics, the accuracy of {\omega}B97XD is even comparable to thehigh-level extrapolation method. We discuss possibilities to detect carbonicacid in various natural environments such as Earth's and Martian atmospheres.

Carbonic Acid Revisited: Vibrational Spectra, Energetics and the Possibility of Detecting an Elusive Molecule