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Calculated Energies of Hydrogen Bonds

MP2_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) -190.323240 -114.609278 -75.707801 0.006161 16.2  kJ mol-1
Vibrational zero point energy (cm-1) 15918 10831 4243 -844 -10.1  kJ mol-1
Total         6.1  kJ mol-1