This archive contains output files from CASTEP Density Functional calculations, containing vibrational data (unscaled eigenfrequencies and normalised eigendisplacements) for various small molecules (carbon monoxide, ammonia, amine, hydrazine, urea, and formamide) in the gas phase and adsorbed on Cu{311}. The files are in human-readable plain text, conforming to the *.phonon format utilised by CASTEP. They are also readable by the open source code Jmol, which permits easy visualisation of vibrational modes. A readme file details the correspondence between the files provided here and the adsorption models described in the associated paper.