Deuteration effects on the IR spectra of C3H2

Theoretical IR frequencies and intensities, and Raman scattering activities of hydrogenated, mono- and di-deuterated cyclopropenylidende C3H2 are reported at increasing levels of theory (RHF, MP2, MP4) using a polarized triple split valence basis set plus diffuse functions (6–311 + + G(d, p)). This study provides new information for a revised interpretation of the experimental results concerning this system of astrophysical interest.