In this section, we investigate the differences between static and MD-based IR spectra, as well as the effects of different dipole approximations on the IR intensities. The IR spectra of the dry COF-1 material from the static and AIMD-based approaches are displayed together with the measured spec-trum in Figure . In the static case, the intensities were computed from Berry phase dipole moments. For the MDbased spectra, we tested two different approaches to compute the IR intensities. The total dipole moments were either obtained from the Berry phase approach (MD: µ Berry ) or Wannier centers (MD: µ MLWF ). The MLWF dipole moments were computed using Equation (12), where the sum runs over all MLWFs in the supercell, with the center of mass of the entire simulation cell taken as the reference point. Figure shows that all calculated spectra reproduce the prominent bands observed in experiment. The bands in the experimental spectrum are generally broader than in the computed spectra, in particular in the range from 1200 -1400 cm -1 (area highlighted in green), where most of the collective vibrations involving B-C and B-O stretching modes occur. The most notable difference is the band at ≈ 650 cm -1 . While this band is also present in the computed spectra, the intensity is much higher in the experimental one.