Molecular structure of (E)-benzaldehyde oxime from gas-phase electron diffraction, quantum-chemical calculations and microwave spectroscopy

The gas-phase structure of (E)-benzaldehyde oxime (C6H5CHNOH), has been determined by gas-phase electron diffraction (GED), microwave spectroscopy (MW) and quantum-chemical calculations. Two sets of the data analyses were performed. One was GED + MW data analysis with a small-amplitude vibrational model. A planar conformation for this molecule was adopted in the analysis. Another was GED data analysis of a large-amplitude motion of the CC torsion. The potential minimum was located on the planar conformation of this molecule. Above two sets of the data analyses were led to the one consistent result that showed good agreement between the experimental and calculated molecular intensities.