The gas phase molecular structure of carbonyl chlorofluoride, 0=CFCl

Abstract

The structure of carbonyl chlorofluoride has been determined by joint analysis of electron diffraction intensities and microwave rotational constants. The following geometric parameters (rav values) were derived: C=O=1.173 (2) Å, C–F=1.334 (2) Å, C–Cl=1.725 (2) Å, uOCF=123.7° (2) and uOCCl=127.5° (3). Error limits are 3σ values of the least squares analysis. A force field for this molecule was obtained by fitting the vibrational frequencies of the parent isotopic species. The experimental geometric parameters derived in this analysis agree very well with the values predicted by ab initio molecular orbital calculations using the gradient method.