Parker, StewartMason, HannahWilson, CampbellJackson, Adam2024-11-132024-11-132024https://edata.stfc.ac.uk/handle/edata/965https://doi.org/10.5286/edata/933This dataset supports the publication: Pagodane – Solution and Solid-state Vibrational Spectra, (Stewart F. Parker, Hannah E. Mason and Campbell T. Wilson, Physchem (2024)). The dataset consists of a README file (README_Parker_Pagodane_dataset.txt), two zip files: "A-Experimental_spectra", "B-CASTEP". and an image file: Pagodane.jpg. The README describes the contents of the archive. A-Experimental_spectra.zip contains the solution and solid-state infrared, Raman and inelastic neutron scattering spectra. B-CASTEP.zip contains the input and output files for the CASTEP calculation of the complete unit cell at the experimental lattice parameters, with optimised lattice parameters and the D2h symmetry isolated molecule.enCreative Commons Attribution 4.0 Internationalhttps://creativecommons.org/licenses/by/4.0/pagodane; infrared spectroscopy; Raman spectroscopy; inelastic neutron scattering; density functional theoryDataset