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Calculated Energies of Hydrogen Bonds

B3LYP_cp/6-31+G**

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -152.876368 -76.434049 -76.434049 0.008271 21.7  kJ mol-1
Vibrational zero point energy (cm-1) 9809 4505 4505 -800 -9.6  kJ mol-1
Total         12.1  kJ mol-1