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Calculated Energies of Hydrogen Bonds

HF_cp_opt/6-31G*

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -264.787012 -188.752546 -76.010747 0.023720 62.3  kJ mol-1
Vibrational zero point energy (cm-1) 12677 7225 4531 -920 -11.0  kJ mol-1
Total         51.3  kJ mol-1