Reference data for isolated trifluoroacetic acid

The dataset includes experimental rotational spectroscopy data and numerical data from computational simulations for the vibrational ground state of trifluoroacetic acid (TFA). The following information is provided: (i) quantum mechanical calculations at the MP2/aug-cc-pVTZ level for vibrational anharmonic force field and electric dipole moment determination and (ii) input and output files for the fitting of the experimental rotational transition lines of TFA with the CALPGM suit of programs. Fittings include more than 180 new spectral lines recorded at room temperature in the frequency range of 18-26 GHz using a chirped-pulse Fourier transform microwave (CP-FTMW) spectrometer and also incorporate spectroscopic data from previous studies (V. Stolwijk, B. van Eijck,Journal of Molecular Spectroscopy 113 (1) (1985) 196–207;S. Antolinez, J. L. Alonso, H. Dreizler, D. H. Sutter, Zeitschrift für Naturforschung A 54 (8-9) (1999) 524–538; B. Ouyang, T. G. Starkey, B. J. Howard, The Journal of Physical Chemistry A 111 (28) (2007) 6165–6175). Two fitting models are proposed, using Watson's S-reduction and $A$-reduction in the Ir representation, leading to the refinement of the molecular parameters.