The most stable conformer of benzyl alcohol

We have recorded room temperature OH stretching overtone spectra of benzyl alcohol in the second and third overtone regions and jet-cooled OH stretching spectra in the fundamental and third overtone region. The spectra were recorded using photoacoustic and nonresonant ionization techniques, respectively. The spectra are characterized by a single band for each OH stretching overtone region suggesting the existence of one dominant stable conformer. In addition, our mass selected resonance enhanced multi photon ionization spectrum shows only one origin band. Ab initio calculations for benzyl alcohol yielded a lowest energy conformer adopting a gauche cis conformation around the alcoholic group, which is supported by our calculated OH stretching intensities.