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Calculated Energies of Hydrogen Bonds

B3LYP/cc-pVQZ

Dimer H Donor H Acceptor comment
H2OH2O water dimer H2O Water H2O Water

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -152.947775 -76.469646 -76.469646 0.008483 22.3  kJ mol-1
Vibrational zero point energy (cm-1) 9783 4527 4527 -729 -8.7  kJ mol-1
Total         13.6  kJ mol-1