MOLECULAR-STRUCTURE AND VIBRATIONAL-SPECTRA OF 9-FLUORENONE DENSITY-FUNCTIONAL THEORY STUDY

The molecular geometry and vibrational frequencies of 9-fluorenone hav e been calculated using the Hartree-Fock and Becke-3-Lee-Yang-Parr(B3L YP) density functional methods with 6-31G basis set. Harmonic vibrati onal frequencies obtained from the B3LYP calculation show good agreeme nt with the available experimental data. A few vibrational fundamental s are newly assigned based on the B3LYP results. The B3LYP calculation is reconfirmed to be useful in the assignment of the fundamental vibr ational frequencies.