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Calculated Energies of Hydrogen Bonds

PBEPBE_cp/6-31G*

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -191.899443 -76.322481 -115.569159 0.007803 20.5  kJ mol-1
Vibrational zero point energy (cm-1) 16130 4465 10838 -827 -9.9  kJ mol-1
Total         10.6  kJ mol-1