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Calculated Energies of Hydrogen Bonds

B3LYP/aug-cc-pVTZ

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -266.326138 -189.838782 -76.466198 0.021158 55.6  kJ mol-1
Vibrational zero point energy (cm-1) 12496 7067 4510 -919 -11.0  kJ mol-1
Total         44.6  kJ mol-1