The electronic structure and vibrational frequencies of the stable C76 isomer of D2 symmetry: theory and experiment

The range of validity of QCFF/PI calculations in predicting the vibrational frequencies of the stable C76 isomer with D2 symmetry is determined, based on recent experimental results. An excellent correlation was found between the previously reported theoretical data and the recently obtained experimental results for C76 over the relevant spectral range for the identification of fullerenes. These results show that there is no systematic error in the calculations in the significant region, an assumption that was based on a previous comparison with partial experimental results.