An ab initio study of the possible isomers and conformations of N-(trifluoromethyl)fluoro methanimine, CF₃NCHF

The relative energies of the four possible isomers and conformations of N-(trifluoromethyl)fluoromethanimine, CF₃NCHF, have been studied by ab initio calculations at the STO-3G, 3-21G, 4-31G and 4-31G* levels. While the STO-3G level fails to reproduce the experimentally determined order of conformational stability, the split-valence basis sets correctly predict the E-eclipsed conformation to be the most stable. Transition state energies have also been calculated, and the barriers to isomerization are in agreement with experimental data.