Ketene in a Gaussian Basis: LCAO–MO–SCF Wavefunction, One-Electron Properties, and Electron-Density Maps

An SCF calculation of the wavefunction for ketene is presented. The basis functions are a (73/73/3) uncontracted set of Gaussian $\text{1s}$ and $\text{2p}$ orbitals. Energy components, population analysis, one‐electron properties, and density maps are presented and discussed. A main conclusion is that, opposite to formaldehyde, the total contribution of $\pi$ orbitals to the radial extent of the charge density in the out‐of‐plane direction in ketene is greater than the total contribution of the $\sigma$ orbitals. Both second moments of charge and density maps support this conclusion.