Carbon monoxide (CO)

Isoelectronic with N2 but polar; strong σ donation and π back-donation underlie its organometallic chemistry. Teaching note: figures illustrate qualitative electronic structure; quantitative benchmarking should use larger bases, dispersion, and experimental structures.

Geometry
Linear
Polarity
Polar
Bond angle
180°
Hybridisation
sp on C and O (qualitative)
VSEPR
AX2
Bonds
Triple bond analog · lone pairs
Molecular orbitals
10 valence MOs; frontier orbitals include a weakly antibonding σ-rich HOMO and π* LUMO pair localized toward C.
SMILES
[C-]#[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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