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Calculated Energies of Hydrogen Bonds

B3LYP_cp/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) -191.053292 -75.973965 -115.073594 0.005733 15.1  kJ mol-1
Vibrational zero point energy (cm-1) 16023 4182 10750 -1091 -13.1  kJ mol-1
Total         2.0  kJ mol-1