Nitrogen Dioxide (NO2)

Brown paramagnetic gas; causes smog. Bent geometry from lone pair on N. Teaching note: figures illustrate qualitative electronic structure; quantitative benchmarking should use larger bases, dispersion, and experimental structures.

Geometry
Bent
Polarity
Polar
Bond angle
~134°
Hybridisation
sp2
VSEPR
AX2E0.5
Bonds
2 N–O bonds (resonance) · 1 unpaired
Molecular orbitals
17 valence electrons; one unpaired; resonance between two N–O bonds.
SMILES
O=[N+][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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