Dispersed fluorescence spectra and ab initio calculations of o-cyanophenol

The vibronic spectrum of o-cyanophenol has been measured up to 2000 cm(-1) above the electronic origin at 33954 cm(-1) with laser-induced fluorescence spectroscopy. The electronic ground-state frequencies were determined usin g dispersed fluorescence spectroscopy and the assignment was supported by a b initio calculations on the MP2 level and DFT calculations using B3LYP. Ad ditional CASSCF calculations have been carried out for theoretical descript ion of the S, state.