Bis (trifluoromethyl) sulfone, CF3SO2CF3: Synthesis, vibrational and conformational properties

► The compound was characterized by vibrational spectroscopy and quantum chemical calculations. ► Quantum mechanical calculations indicate the possible existence of two conformers. ► The total potential energy was deconvoluted using a decomposition in terms of a Fourier expansion. ► Harmonic vibrational wavenumbers and a scaled force field were calculated.