The RASCALL 1.0 catalogue contains spectral information about 16,367 molecules. The catalogue contains the functional group dictionary, the molecular dictionary, the molecular database, and an associated README file. The associated journal article is Sousa-Silva, Petkowski, and Seager, "Molecular Simulations for the Spectroscopic Detection of Atmospheric Gases", PCCP, 2019. Please be advised that the RASCALL 1.0 catalogue of molecular spectra presented here is a preliminary database. The RASCALL code in the GitHub/csousasilva/RASCALL repository can be used to output the most up-to-date RASCALL database locally. It is recommended that users contact the first author for technical support and clarification before using the RASCALL data as molecular input for spectra simulations.