Geometries, harmonic frequencies and infrared and Raman intensities for H2O, NH3 and CH4

Abstract

Very large basis set calculations at the SCF level are reported for H₂O, NH₃ and CH₄; geometries have been optimized, and frequencies, infrared and Raman intensities have been calculated. s, p, d and f basis functions are used, the largest set having 112, 133 and 154 functions, respectively. The calculations may be regarded as near the Hartree–Fock limit and will serve as benchmarks for other studies.