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A virtual vibrational spectrometer HF Spectrodyn, based on efficient software exploring unrestricted Hartree–Fock approximation, was used to perform computational spectrometry of C 60 , C 66  and C 70  carbon clusters as well as C 60  dimers. All the species are presented as digital twins, the structure and properties of which were discussed. The obtained IR absorption and Raman scattering spectra are analyzed to point out strengths, limitations and ongoing developments of the virtual spectrometry.

Virtual vibrational spectrometer for sp 2 carbon clusters and dimers of fullerene C 60