The electronic structure and vibrational frequencies of the stable C84 isomer of D2 symmetry: theory and experiment

The validity of semi-empirical and DFT theoretical calculations in predicting the general pattern of IR absorption and vibrational frequencies, as well as the molecular structure of the C84 isomer of D2 symmetry is confirmed, based on recent experimental results. An excellent correlation was found between the previously reported theoretical data and the recently obtained experimental results for this molecule over the relevant spectral range for the identification of fullerenes. These results indicate that there is no error in the calculations in the significant infrared region, an assumption that was based on a previous comparison with partial experimental results.