Molecular structure and centrifugal distortion constants of isocyanic acid from the microwave,millimeter wave,and far-infrared spectra

The pure rotational spectra of HNCO and DNCO were measured in the far-infrared region from 80 to 350 cm^?1 by a Fourier transform spectrometer with a resolution of 0.1 cm^?1. The ^rR_K branches were measured and assigned for HNCO from K = 1 to 6, and for DNCO from K = 3 to 8. The measured transition wavenumbers were analyzed together with the microwave and millimeter wave data reported by Hocking, Gerry, and Winnewisser [Can. J. Phys.53, 1869–1901 (1975)] and with the far-infrared data of Krakow, Lord, and Neely [J. Mol. Spectrosc.27, 148–176 (1968)] in the low-wavenumber region. The microwave and millimeter wave data of H¹⁵NCO, HN¹³CO, and HNC¹⁸O reported by Hocking et al. were reanalyzed assuming several centrifugal distortion constants to be identical with those of the normal species. The molecular structure of HNCO was reevaluated using a modified substitution method from the rotational constants obtained in this work. The molecule has a bent structure in a trans configuration with $\text{r}\text{(NH) = 0.995}\text{A}\text{?}$, $\text{r}\text{(NC) = 1.314}\text{A}\text{?}$, $\text{r}\text{(CO) = 1.668}\text{A}\text{?}$, ∠HNC = 123.9°, and ∠NCO = 172.6°.