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Calculated Energies of Hydrogen Bonds

B3LYP_cp/6-31+G**

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) -266.215765 -76.434049 -189.767944 0.013772 36.2  kJ mol-1
Vibrational zero point energy (cm-1) 12228 4505 7071 -652 -7.8  kJ mol-1
Total         28.4  kJ mol-1