Conformational analysis and vibrational assignment of bis-gem-diol of hexafluoroacetylacetone

•Vibrational spectra of 1,1,1,5,5,5-hexafluoropentane-2,2,4,4-tetraol was fully assigned.•The conformational analysis for the titled compound has been done.•The titled compound is engaged in two moderate intramolecular hydrogen bonds.•The hydrogen bond energy was estimated to be about 7.5kcal/mol per bond.