Infrared and Raman spectra, structural parameters, conformational stability, vibrational assignment and ab initio calculations of 2-cyanoethylphosphine

► Four stable conformers have been identified from their vibrational spectra. ► Enthalpy differences have been determined among the most stable forms. ► Adjusted r0 structures were obtained for three stable conformers. ► Ab initio calculations were performed for all the conformers.