Complexes between para-substituted phenol and SeH2 are characterized in the electronic ground state by B3LYP, B3PW91, and wB97xD levels of calculations using 6-311++G(3df,3pd) basis set. Various substituents (-NH2, -OH, -CH3, -F, -Cl, -CN, and -NO2) are used to investigate the electronic substituent effect on intermolecular O-H center dot center dot center dot Se hydrogen bond. Electron withdrawing para-substituent increases hydrogen bond interaction energy and red shift in O-H stretching frequency. Stabilization energy of O-H center dot center dot center dot Y hydrogen bond are similar in complexes of phenol with YH2 (Y= S and Se), whereas it is almost twice when Y= O. (C) 2015 Elsevier B.V. All rights reserved.