The equilibrium N–H bond length Original Research Article

The equilibrium structures of NH3, NH2F, NHF2, NF3, HNC, HNO, HN3, HNCO, and NH4+ were calculated at the CCSD(T) level of theory with basis sets of at least quadruple zeta quality and with a correction for the core correlation calculated with the cc-pCVQZ basis set. Then, the possibility of calculating accurate ab initio N–H bond lengths is examined using a sample of 13 molecules whose equilibrium structures are known. Three different correlated methods are compared: CCSD(T), MP2, and DFT using the hybrid functional B3LYP. As expected, the CCSD(T)/cc-pVQZ method gives the most accurate results but, except for HNO, the MP2/6-31G** and B3LYP/6-311++G(3df,2pd) methods are also satisfactory, their standard deviation being smaller than 0.002 Å provided a small offset correction is taken into account.