Computation of geometries and frequencies of singlet and triplet nitromethane with density functional theory using Gaussian‐type orbitals

Abstract

The results of computational studies of the structures, energies, dipole moments, and infrared spectra for singlet and triplet nitromethane are presented. Five different hybrid (B HandH, BHandHLYP, B3LYP, B3P86 and B3PW91), local (SVWN), and nonlocal (BLYP) density functional theory (DFT) methods were used in this study with various sizes of a Gaussian-type basis set. The obtained results were compared to Hartree–Fock (HF), second-order Møller–Plesset (MP2), and multiconfiguration self-consistent-field (MCSCF) ab initio calculations, as well as to the experimental results. The suitability of DFT methods to correctly reproduce experimental results is discussed. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 64: 263–269, 1997