For each optimized geometry in the Roche and Coverage molecule sets, Hessian calculations were both executed and stored in the MQCAS. From the calculations that were completed, the Hessians for the lowestenergy conformation of each compound / protonation state were kept. After screening the dataset for topology changes and other errors, normal mode analysis was performed to obtain harmonic vibrational frequencies and Cartesian displacements for the internal degrees of freedom. Details can be found in Supporting Information section 1.1.3.