High-resolution FTIR, microwave, and ab initio investigations of CH279BrF:: Ground, v5=1, and v6=1, 2 state constants

A spectroscopic study of (CH2BrF)-Br-79 in the infrared and microwave regions has been carried out. The rovibrational spectrum of the nu(5) fundamental interacting with 2 nu(6) has been investigated by high-resolution FTIR spectroscopy. Owing to the weakness of the 2 nu(6) band, the v(6) = 2 state constants have been derived from v(6) = 1. For this reason, the rotational spectra of the ground and v(6) = 1 states have been observed by means of microwave spectroscopy. Highly accurate ab initio computations have also been performed at the CCSD(T) level of theory in order to support the experimental investigation. As far as the nu(5) band is concerned, the analysis of the rovibrational structure led to the identification of more than 3000 transitions, allowing the determination of a set of spectroscopic parameters up to sextic distortion terms and pointing out first-order c-type Coriolis interaction with the v(6) = 2 state. With regard to the pure rotational spectra measurements, the assignment of several Delta J = 0, +1 transitions allowed the determination of the rotational, all the quartic, and most of the sextic centrifugal distortion constants, as well as the full bromine quadrupole coupling tensor for both the ground and v(6) = 1 states.