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Calculated Energies of Hydrogen Bonds

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

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) -266.020836 -76.378111 -189.638136 0.004589 12.0  kJ mol-1
Vibrational zero point energy (cm-1) 12035 4529 7092 -414 -5.0  kJ mol-1
Total         7.1  kJ mol-1