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Calculated Energies of Hydrogen Bonds

HF/3-21G

Dimer H Donor H Acceptor comment
H2ONH3 Water Ammonia Dimer H2O Water NH3 Ammonia

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -131.475080 -75.585960 -55.872203 0.016917 44.4  kJ mol-1
Vibrational zero point energy (cm-1) 12404 4327 7162 -915 -10.9  kJ mol-1
Total         33.5  kJ mol-1