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Calculated Energies of Hydrogen Bonds

B3LYP/Def2TZVPP

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -192.253456 -115.778605 -76.466673 0.008177 21.5  kJ mol-1
Vibrational zero point energy (cm-1) 15837 10794 4503 -540 -6.5  kJ mol-1
Total         15.0  kJ mol-1