These pages given an overview on the molecular orbitals of some compounds as calculated from DFT methods.

View the molecular orbitals of:

• Methane
• Ethane
• Ethene
• Ethyne
• 1,3-Butadiene
• Allene (1,2-Propadiene)
• Allyl-Cation, Anion, and Radical
• Benzene
• Benzene Derivatives
• Pyridine
• Furane
• Formaldehyde

For the relevant orbitals of these compounds, computer-generated grpahics of the corresponding iso-probability surfaces and their nodal planes are given. For most of these orbitals, 3D-models (VRML-type models) are available that can be freely rotated after downloading.

For a more detailed description of atomic orbitals see the corresponding gallery of hydrogenic or atomic orbitals. All graphics and iso-contour surfaces shown on this page were created using the MolArch⁺ program and POVRAY Persistence of Vision Raytracer. Electron densities were calculated on three dimensional grids for the corresponding molecules using the JAGUAR program.