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Calculated Energies of Hydrogen Bonds

B3LYP/aug-cc-pVTZ

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -152.939678 -76.466198 -76.466198 0.007281 19.1  kJ mol-1
Vibrational zero point energy (cm-1) 9738 4510 4510 -719 -8.6  kJ mol-1
Total         10.5  kJ mol-1