Key points are not available for this paper at this time.
A hybrid quartic force field with quadratic force constants calculated at the CCSD(T)/cc-pVTZ level and cubic and quartic terms determined by a B3LYP/cc-pVTZ treatment is proposed to compute the vibrational energy levels of acetonitrile from a variational method. Fundamentals and overtones calculated in the range of 300-3200 cm(-1) are in fair agreement with the 31 observed data, with an absolute mean deviation of less than 0.8%. These results allow us to explain several Fermi resonances.
Bégué et al. (Sat,) studied this question.
Synapse has enriched 5 closely related papers on similar clinical questions. Consider them for comparative context: