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Calculated Energies of Hydrogen Bonds

B3LYP/aug-cc-pVTZ

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) -266.318288 -76.466198 -189.838782 0.013308 34.9  kJ mol-1
Vibrational zero point energy (cm-1) 12200 4510 7067 -623 -7.4  kJ mol-1
Total         27.5  kJ mol-1