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Calculated Energies of Hydrogen Bonds

HF/3-21G

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -190.001976 -75.585960 -114.398019 0.017997 47.3  kJ mol-1
Vibrational zero point energy (cm-1) 16071 4327 10830 -915 -10.9  kJ mol-1
Total         36.3  kJ mol-1