Xenon Difluoride (XeF2)

First noble gas compound; linear with 3 lone pairs on Xe. 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
sp3d
VSEPR
AX2E3
Bonds
2 Xe–F bonds · 3 lone pairs on Xe
Molecular orbitals
22 valence electrons; 3-center 4-electron bonds; 3 lone pairs on Xe.
SMILES
F[Xe]F

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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