This study presents theoretical calculations of Raman and infrared (IR) vibrational phonons for columbite-type vanadate MgV2O6 (space group Pbcn, point group \({D}_{2h}^{14}\) ). The vibrational analysis was carried out using Wilson’s GF matrix method using normal coordinate analysis. Zone-center vibrational modes were calculated by incorporating ten stretching and eight bending force constants. The calculated Raman and IR frequencies show strong agreement with experimental observations, confirming the reliability of the GF matrix approach and the IR frequencies reported here are calculated theoretically, as no experimental IR data for MgV2O6 has been reported to date. Additionally, potential energy distribution (PED) analysis was also investigated to examine the contribution of interatomic forces to each vibrational mode.
