Carbon dioxide (CO2)

Linear triatomic; orthogonal π systems and clarification of ‘double bonds’ via MO bond orders. Teaching note: figures illustrate qualitative electronic structure; quantitative benchmarking should use larger bases, dispersion, and experimental structures.

Geometry
Linear
Polarity
Nonpolar
Bond angle
180°
Hybridisation
sp on C
VSEPR
AX2
Bonds
2 C=O linkages (σ+π each, orthogonal π pairs)
Molecular orbitals
16 valence MOs; orthogonal π degeneracies mirror textbook D∞h splitting arguments.
SMILES
O=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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