Vibrational spectra and potential energy distributions for 3-cyclopropenecarboxaldehyde by density functional and normal coordinate calculations

The structural stability and internal rotation in 3-cylopropenecarboxaldehyde were investigated by ab initio calculations with 6-311++G^** basis set. The calculations were carried out at the restricted Hartree–Fock (HF) and the Density Functional B3LYP levels. The vibrational frequencies were computed at HF and DFT-B3LYP levels. Normal coordinate calculations were carried out and potential energy distributions were calculated for the cis and the trans conformers of the molecule.