Data on calculations involving methane, ethane and the t-butyl carbocation demonstrating equivalence of the hybridisation bonding model with that of the 'canonical' molecular orbitals.

Hybridisation is a bonding model that is widely used in organic chemistry. This dataset includes calculations on small molecules (methane, ethane and the t-butyl carbocation) that demonstrate the equivalence of the hybridisation bonding model with that of the 'canonical' molecular orbitals. The calculations were carried out using Gaussian '09 Rev. D, using the pbe0 hybrid functional and the aug-cc-pVTZ basis set. All structures were optimised and frequency analysis carried out.

Natural bond order (NBO) calculations were used to show the extent of hyperconjugation interactions present within the structures when this analysis is applied. One should note that NBO is a way of partitioning the wavefunction, and the NBOs are a valid solution to the quantum mechanical equations, but they are not the only solution. The same conclusions would be reached by exploration of the canonical molecular orbitals, although such an approach is less accessible, thereby justifying the pedagogic value of hybridisation.

Computational data on small organic molecules in support of a research/pedagogy paper.