DFT (B3PW91/6-31G** and B3PW91/6-311G**) calculations were performed for dibenzylcarbamic acid, either monomer or dimer (DBCAD). Six possible structures of the dimer were considered. Calculated geometrical parameters of the most stable dimer were compared with those published for the dibenzylcarbamic acid dimer crystalline solid. The calculated IR spectrum was used for the assignment of the frequencies observed in the experimental IR spectrum of dimer dibenzylcarbamic acid.