The gas phase structure of trifluoromethylisocyanide CF3NC. An electron diffraction and microwave spectroscopy study

The gas phase molecular structure of trifluoromethylisocyanide has been determined by the combined use of electron diffraction and microwave spectroscopy, implementing the results of a normal coordinate analysis. The following geometric parameters (rav values with 2 σ error limits) have been derived: C–F=1.324(1) Å, C–N=1.407(3) Å, N=C=1.171(3) Å, and FCF=108.8(1) °. Furthermore, dipole moment [μ=1.153(20) D] and quadrupole coupling constants [χ=1.06(3) MHz] have been determined.