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Calculated Energies of Hydrogen Bonds

MP2/CEP-121G*

Dimer H Donor H Acceptor comment
H2OCH3OH water methanol dimer H2O Water CH3OH Methyl alcohol

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -40.877097 -17.047937 -23.817646 0.011514 30.2  kJ mol-1
Vibrational zero point energy (cm-1) 16072 4488 10891 -693 -8.3  kJ mol-1
Total         21.9  kJ mol-1