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Calculated Energies of Hydrogen Bonds

HF/6-311+G(3df,2p)

Dimer H Donor H Acceptor comment
H2OCH3OH water methanol dimer H2O Water CH3OH Methyl alcohol

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -191.154677 -76.058293 -115.089735 0.006648 17.5  kJ mol-1
Vibrational zero point energy (cm-1) 16087 4610 10917 -560 -6.7  kJ mol-1
Total         10.8  kJ mol-1