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Calculated Energies of Hydrogen Bonds

B3LYP/Def2TZVPP

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) -266.321667 -76.466673 -189.843924 0.011069 29.1  kJ mol-1
Vibrational zero point energy (cm-1) 12047 4503 7051 -493 -5.9  kJ mol-1
Total         23.2  kJ mol-1