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Calculated Energies of Hydrogen Bonds

HF/Def2TZVPP

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -191.165647 -76.063178 -115.095883 0.006586 17.3  kJ mol-1
Vibrational zero point energy (cm-1) 16004 4585 10886 -533 -6.4  kJ mol-1
Total         10.9  kJ mol-1