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Calculated Energies of Hydrogen Bonds

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

Dimer H Donor H Acceptor comment
HCOOHH2O Formic acid water dimer HCOOH Formic acid H2O Water

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -266.033763 -189.638136 -76.378111 0.017516 46.0  kJ mol-1
Vibrational zero point energy (cm-1) 12487 7092 4529 -867 -10.4  kJ mol-1
Total         35.6  kJ mol-1