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Calculated Energies of Hydrogen Bonds

PBEPBE/6-31+G**

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -191.948891 -115.590034 -76.348614 0.010244 26.9  kJ mol-1
Vibrational zero point energy (cm-1) 15953 10822 4509 -622 -7.4  kJ mol-1
Total         19.5  kJ mol-1