A theoretical study of the capability of hydrogen isocyanide (HNC) as
a hydrogen bond acceptor has been carried out. The geometry, interacti
on energy and electronic properties of the corresponding complexes wit
h HF, HCl, HBr, H2O, NH3, HCCH, HCN and HNC itself indicate that it is
able to form strong hydrogen bonds. A search in the Cambridge Structu
ral Database has shown the presence of isocyanides involved in hydroge
n bonds in solid phase. Finally, the comparison of the properties of H
NC with its isomer, hydrogen cyanide, shows strong similarities betwee
n both compounds.