It is possible to directly compare the calculated I(ω) from CMD with experimental IRactive vibration spectra. Since we employed a flexible water model in the force field, the intra-and intermolecular vibrational motion can be discussed. The experimental and computational vibrational spectra are shown in Fig. . The deconvolved spectra of Ho and water (ow and hw), which were derived from Eq. ( ) for the atoms of interest, are also displayed in Fig. . The main IR absorption can be seen between 300 and 2000 cm -1 , which corresponds to C-H and C-C bond vibrations. The absorption resulting from O-H and C-H vibrations is observed as broadened peaks ranging from 2800 to 3600 cm -1 in the experimental spectrum of Ho-(DBM) 3 • H 2 O. It should be noted that due to the absence of charge-transfer (flux) effects, the vibrational intensities in the computational spectra are not predictive. The heaviest atom, Ho, has only vibrational frequencies below 200 cm -1 , which is outside the observable range. The frequencies of water were assigned to libration (400-1200 cm -1 ), bending (1200-2200 cm -1 ), and stretching (2200-4000 cm -1 ) motions. These bending and stretching frequencies calculated using CMD with the water model of this study were in agreement with experimental observations. Split peaks corresponding to the librational motion of water in Ho-(DBM) of its bending motion and shifts its motion to a higher frequency.