Supplementary Material

The electronic supplementary material includes computational results pertaining to the conformational sampling and exploratory quantum chemical calculations of the different conformations of glycolic acid and 2-hydroxyisobutyric acid and the corresponding monohydrates and homodimers employing the CREST, ORCA and Gaussian quantum chemical packages, naming conventions of the involved molecular structures, details concerned with the anharmonic vibrational spectral simulations and complete experimental vibrational assignments.