Car-Parrinello molecular dynamics simulations of infrared spectra of crystalline imidazole

► Car-Parrinello molecular dynamics was used to calculate geometry, power and infrared spectra of crystalline imidazole. ► The results were compared with the results of ab initio MP2/6-311++G∗∗ calculations for the imidazole dimer. ► The reconstruction of the νN-H bandshape obtained by CPMD method was compared with the results of quantum mechanical model of vibrational couplings in hydrogen-bonded dimer and with the experimental data.