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Calculated Energies of Hydrogen Bonds

B3LYP_cp/3-21G

Dimer H Donor H Acceptor comment
CH3OHH2O methanol water dimer CH3OH Methyl alcohol H2O Water

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -191.055721 -115.073594 -75.973965 0.008161 21.4  kJ mol-1
Vibrational zero point energy (cm-1) 15781 10750 4182 -849 -10.2  kJ mol-1
Total         11.3  kJ mol-1