A study of the molecular structure and vibrational spectra of 1,3-dichloro-2-propanol and 1,1,1-trichloro-2-methyl-2-propanol (chlorobutanol)

► The structure of two chloro-2-propanols is optimized at the DFT-B3LYP, MP2 and MP4(SDQ) levels of theory⋅ ► The vibrational wavenumbers of the alcohol were calculated at the DFT-B3LYP level of theory. ► Vibrational assignments were provided by combining experimental and theoretical data.