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Calculated Energies of Hydrogen Bonds

MP2/6-311G*

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -265.588281 -189.321186 -76.234952 0.032143 84.4  kJ mol-1
Vibrational zero point energy (cm-1) 12699 7075 4557 -1067 -12.8  kJ mol-1
Total         71.6  kJ mol-1