Vibrational frequency data for hydrogen isotope fractionation calculations of amino acids

This dataset contains the vibrational frequency data used for calculating hydrogen isotope equilibrium fractionation factors of amino acids. The molecular geometries were optimized and vibrational frequencies were calculated using density functional theory at the B3LYP/6-311G** level. The resulting frequencies were used to calculate reduced partition function ratios and hydrogen isotope fractionation factors based on the Bigeleisen–Mayer theory. The dataset includes vibrational frequency output files and summarized tables used in the thesis. These data support the discussion of hydrogen isotope exchange between amino acid hydrogen sites and water during aqueous alteration in carbonaceous chondrite parent bodies.