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Calculated Energies of Hydrogen Bonds

B3LYP_cp/aug-cc-pVTZ

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -192.248533 -115.776759 -76.466198 0.005575 14.6  kJ mol-1
Vibrational zero point energy (cm-1) 15858 10835 4510 -514 -6.1  kJ mol-1
Total         8.5  kJ mol-1