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6‐Bromobenzimidazole (6BBZ) has been calculated in this study utilizing the 6‐311++G(d,p) basis set and the Becke‐3‐Lee‐Yang‐Parr density functional approaches. The basic frequencies and geometric optimization are known. FTIR, FT‐Raman, and UV–Vis spectra of the substance are compared between its computed and observed values. The energy gap between highest occupied molecular orbital–lowest unoccupied...