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Calculated Energies of Hydrogen Bonds

B3LYP_cp/6-311+G(3df,2pd)

Dimer H Donor H Acceptor comment
H2OHCOOH Water formic acid dimer 2 H2O Water HCOOH Formic acid to O=C

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -266.310908 -76.464155 -189.841391 0.005362 14.1  kJ mol-1
Vibrational zero point energy (cm-1) 12210 4523 7135 -552 -6.6  kJ mol-1
Total         7.5  kJ mol-1