Dioxygen (O2)

Open-shell triplet diradical in its ground state; MO theory explains bond order 2 and paramagnetism (partial filling of degenerate π* levels). Teaching note: figures illustrate qualitative electronic structure; quantitative benchmarking should use larger bases, dispersion, and experimental structures.

Geometry
Linear
Polarity
Nonpolar
Bond angle
—
Hybridisation
Qualitative sp mixing on O
VSEPR
AX2
Bonds
1 σ + 2 π bonds (bond order 2)
Molecular orbitals
12 valence MOs; π* occupation differentiates O2 from isoelectronic patterns used in classroom fluorine/oxygen comparisons.
SMILES
O=O

Electron density: spin-paired GPAW (PBE) on an isolated gas-phase geometry; molecular orbitals: restricted mean-field RHF with sto-3g in PySCF unless noted.

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