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Calculated Energies of Hydrogen Bonds

MP2_cp/6-31G*

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -152.401813 -76.196848 -76.196848 0.008118 21.3  kJ mol-1
Vibrational zero point energy (cm-1) 9650 4447 4447 -757 -9.1  kJ mol-1
Total         12.3  kJ mol-1