Dinitrogen (N2)

Triple-bonded first-row diatomic; illustrates σ/π separation, high bond order, and inertness tied to a deep σ–π valence manifold. 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 hybridization on N (qualitative) with remaining p orbitals forming π bonds
VSEPR
AX2
Bonds
1 σ + 2 π bonds · lone pairs on N
Molecular orbitals
10 valence MOs: σ/π bonding combinations filled through HOMO; low-lying π* LUMOs drive reactivity under activation.
SMILES
N#N

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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