2‐Formyl­benzonitrile

The title compound, C₈H₅NO, has an intra­molecular O?CN contact involving an O?C distance of 2.797 (2) Å and a C—C—N bond angle of 174.5 (2)°, both indicative of a weak nucleophilic attack of the aldehyde O atom on the electrophilic C atom in the nitrile group. Calculations at the B3LYP density functional level using the 6–31G* basis set support this inter­pretation; natural bond‐order analysis indicates an n_O1→π delocalization energy of 6.3 kJ mol^?1. Similar results were obtained from density functional calculations on three related mol­ecules. The 2‐formyl­benzonitrile mol­ecules pack in sheets as a consequence of C—H?N and C—H?O hydrogen bonds.