Ab initio calibration study of the heat of formation, geometry, and anharmonic force field of fluoroacetylene

The full quartic force field, heat of formation, geometry and harmonic frequencies of fluoroacetylene (FCCH) are examined using coupled cluster methods with basis sets. It is shown that FCCH fundamentals can be reproduced to about 2/cm and the rotational constants to four decimal places without empirical correction. The best computed geometry, harmonic frequencies and heat of formation are discussed.