| Summary: | Diiron nonacarbonyl, Fe<sub>2</sub>(CO)<sub>9</sub>, was discovered in 1905 and was the third metal carbonyl to be found. It was the first to be synthesized by a photochemical route. This is a challenging material to study: it is insoluble in virtually all solvents and decomposes at 373 K before melting. This means that only solid-state spectroscopic data are available. New infrared, Raman and inelastic neutron scattering (INS) spectra have been measured and used to generate a complete assignment of the vibrational spectra of Fe<sub>2</sub>(CO)<sub>9</sub>. Density functional theory (DFT) calculations are used to support the assignments; however, for this material, they are much less useful than expected, although the calculated intensities provide crucial information.
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