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Calculated Energies of Hydrogen Bonds

B3LYP_cp_opt/6-311+G(3df,2pd)

Dimer H Donor H Acceptor comment
H2OH2CO water formaldehyde dimer H2O Water H2CO Formaldehyde

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -191.020827 -76.464155 -114.549805 0.006868 18.0  kJ mol-1
Vibrational zero point energy (cm-1) 10772 4523 5614 -635 -7.6  kJ mol-1
Total         10.4  kJ mol-1