Summary of calculated frequency data

Summary of frequency data from all-electron DFT calculations with FHI-aims. The species are a set of sulfur allotropes; the data is used to form a thermodynamic model of the mixed sulfur vapour phase. Frequencies are given in reciprocal cm. The lowest six frequencies (or five frequencies in the case of S2) are the spurious translational and rotational terms; ideally these are equal to zero. They have been retained in order to give a sense of the convergence level of the calculations.

Generated using open-source code (see link).