Journal of Physical Chemistry A, Vol.106, No.40, 9290-9293, 2002
Anharmonic force field and vibrational spectra of perfluoromethanimine CF2NF
Accurate quartic anharmonic force field for perfluoromethanimine CF2NF has been calculated from the MP2 method using a triple zeta basis set. The vibrational wavenumbers calculated using a variation-perturbation algorithm agree for the fundamental bands very well with the experimental data. Our results predict a new interpretation of some overtone bands observed in the medium infrared region between 250 and 3500 cm(-1).