Molecular structure and internal rotation of CF₃ group of methyl trifluoroacetate: gas electron diffraction, microwave spectroscopy, and quantum chemical calculation studies.

The molecular structure of methyl trifluoroacetate (CF3COOCH3) has been determined by gas electron diffraction (GED), microwave spectroscopy (MW), and quantum chemical calculations (QC). QC study provides the optimized geometries and force constants of the molecule. They were used to estimate the structural model for GED study and to calculate the vibrational corrections for GED and MW data.