A dataset that includes ZIFs where their sub-units are varied, along with molecular dynamics simulation results for: the aperture size of each ZIF, the stretched aperture when a gas lies in its center, and diffusivities for each gas molecule. The modifications are in the form of replacement for the metal center, organic linker and the functional group. The gas molecules are: He, H2, O2, CO2, N2, CH4, C2H4, C2H6, C3H6, C3H8, n-C4H10, iso-C4H10. The dataset is used in Machine Learning routing, to find the structure modification-gas diffusivity correlation.