Water (H2O)

Bent geometry from lone-pair repulsion; central paradigm for hydrogen bonding and aqueous spectroscopy. Teaching note: figures illustrate qualitative electronic structure; quantitative benchmarking should use larger bases, dispersion, and experimental structures.

Geometry
Bent
Polarity
Polar
Bond angle
104.5°
Hybridisation
sp3 (qualitative)
VSEPR
AX2E2
Bonds
2 σ bonds · 2 lone pairs on O
Molecular orbitals
8 valence MOs; occupied orbitals combine O 2p and H 1s in σ and lone-pair-like combinations.
SMILES
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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