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Calculated Energies of Hydrogen Bonds

B3LYP/LANL2DZ

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -192.138004 -76.414317 -115.708433 0.015253 40.0  kJ mol-1
Vibrational zero point energy (cm-1) 15940 4379 10743 -818 -9.8  kJ mol-1
Total         30.3  kJ mol-1