Methanol (CH3OH)

Oxygen heteroatom in saturated framework; hydrogen bonding and lone-pair directionality. Teaching note: figures illustrate qualitative electronic structure; quantitative benchmarking should use larger bases, dispersion, and experimental structures.

Geometry
Tetrahedral at C, bent at O
Polarity
Polar
Bond angle
109.5° / 104.5°
Hybridisation
sp3 (C and O qualitative)
VSEPR
AX4 / AX2E2
Bonds
C–O σ, O–H σ, C–H σ manifold
Molecular orbitals
14 valence MOs; lone pairs on O mix with σ(C–O) framework.
SMILES
CO

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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