How to Draw Molecular Orbital Diagram

Molecular orbital diagrams show how atomic orbitals combine into molecular orbitals and how electrons occupy those levels.

Define the molecule

Start with the atoms, orbital types, electron count, charge, and whether the diagram is qualitative or teaching-focused.

Arrange the energy levels

Put atomic orbitals on the sides and molecular orbitals in the center. Add an energy axis so the vertical order is meaningful.

Add electron arrows

Show occupancy with paired or unpaired arrows. Label bonding, antibonding, sigma, pi, HOMO, and LUMO where relevant.

Common mistakes

Do not let decorative orbital shapes obscure the energy-level logic. The diagram must remain chemically interpretable.

Try it in SciFigure AI

Open Molecular Orbital Diagram Maker and specify the molecule, orbitals, and label style.