Molecular structure of chlorodifluoronitrosomethane, CClF2NO, as determined in the gas phase electron diffraction and ab initio calculations

Electron diffraction and calculated ab initio were employed in determining the gas phase molecular structure of chlorodifluoronitrosomethane (CClF2NO). CClF2NO theoretically consists of two conformers with symmetries that are near degenerate in energy and separated by a barrier of about 1 kJ mol-1. Calculations reveal that the nitroso group's rotation is barely stemmed over several torsional angle values at room temperature.