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A combination of the extended Ice Rule of Pauling, Raman spectroscopy, andmolecular dynamics calculations has enabled us to clarify the bonding origin ofthe anomalous volume expansion, Raman phonon relaxation, and the stiffness andfragility of H2O upon frozen. We found that the initially shorter-and-strongerintramolecular "H+/p-O2-" bond follows the regular rule of cooling-contractionwhile the initially longer-and-weaker intermolecular "O2- : H+/p" nonbond turnsto be even longer yet stiffer in the "O2- : H+/p-O2-" hydrogen-bond of H2O uponfrozen, as a consequence of the polarization and Coulomb repulsion between theunevenly-bounded bonding and nonbonding electron pairs. The elongation of thenonbond and the polarization of the nonbonding lone pair are responsible,respectively, for the volume expansion and the stiffness and the fragility ofice. Findings should form important impact to the understanding of the physicalanomalies of H2O under other stimuli such as pressure and confinement.

Hydrogen bond relaxation dynamics and the associated vibronic and volumetric anomalies of H2O upon frozen