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Calculated Energies of Hydrogen Bonds

B3LYPultrafine/aug-cc-pVTZ

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -192.250796 -76.466198 -115.776759 0.007839 20.6  kJ mol-1
Vibrational zero point energy (cm-1) 15975 4510 10835 -631 -7.5  kJ mol-1
Total         13.0  kJ mol-1