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Calculated Energies of Hydrogen Bonds

B3LYP_cp_opt/6-31G*

Dimer H Donor H Acceptor comment
H2OHCOOH Water formic acid dimer 1 H2O Water HCOOH Formic acid to O-C

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -266.168514 -76.408954 -189.747171 0.012389 32.5  kJ mol-1
Vibrational zero point energy (cm-1) 12179 4462 7068 -649 -7.8  kJ mol-1
Total         24.8  kJ mol-1