Analysis of vibrational infrared and Raman spectra of 3-cyclopropenecarboxylic acid fluoride by density functional and normal coordinate calculations

The structural stability and internal rotation in 3-cyclopropenecarboxylic acid fluoride were investigated by ab initio density functional DFT calculations with 6-311++G** basis set. 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. Using the calculated frequencies at DFT-B3LYP level we plotted vibrational IR and Raman spectra of the molecules.