Vibrational spectrum of pyrazinecarbaldehyde

Abstract

Pyrazinecarbaldehyde has been synthesized and its infrared spectrum recorded. This spectrum has been assigned on the basis of C_s symmetry. Ab initio calculations in 6-31G split-valence basis set have been performed and the infrared spectrum has been calculated at the theoretical equilibrium geometry of the trans conformer. A scaling quantum-mechanical procedure has been done to ascertain the experimental assignments. As a result, scaled-wave numbers and assignments agree fairly well with the experimental ones. Scaling factors are shown for use in other pyrazine derivatives.