Vibrational spectroscopic studies, conformations and ab initio calculations of 3,3,3-trifluoropropyltrichlorosilane

Ab initio calculations at the HF/6-311G** and B3LYP/6-311G** gave optimized geometries, infrared and Raman intensities and vibrational frequencies for the anti and gauche conformers. The conformational energy differences derived were 11.8 and 9.2 kJ mol−1 from the HF and the B3LYP calculations, respectively.