Along with the total distance 𝑅 between the centers of mass of the two pyrene monomers, its (absolute) projections along the first, second, and third principal axes of the reference monomer are also given (𝑅 𝑃𝐴1 , 𝑅 𝑃𝐴2 , and 𝑅 𝑃𝐴3 , respectively): the latter components correspond to the abovementioned rise, shift, and slide coordinates. 𝛼 𝑃𝐴1 , 𝛼 𝑃𝐴2 and 𝛼 𝑃𝐴3 are the angles between pairs of equivalent principal axes on the two monomers: they correspond to the twist, tilt, and roll intermolecular coordinates. We also report the S1 -S0 energy, together with the associated transition dipole and oscillator strength.