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Calculated Energies of Hydrogen Bonds

MP2_cp/3-21G

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -190.321147 -75.707801 -114.609278 0.004068 10.7  kJ mol-1
Vibrational zero point energy (cm-1) 16139 4243 10831 -1066 -12.7  kJ mol-1
Total         -2.1  kJ mol-1