LCAO–MO–SCF Calculations Using Gaussian Basis Functions. III. Determination of Geometry by SCF Calculations, CF2

Results are presented of an LCAO–MO–SCF investigation of the geometry of the CF₂ molecule. It is shown that a well‐chosen $5^8{2}^p$ Gaussian set is sufficient to determine reliably the geometry of triatomic molecules. A Walsh‐type orbital diagram is given which shows a number of features which differ from the predictions of Walsh. The bonding in CF₂ is discussed in terms of the Walsh diagram and the population analysis results of a calculation using a more extensive $9^8{5}^p$ basis set.