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Calculated Energies of Hydrogen Bonds

PBEPBE/6-31G**

Dimer H Donor H Acceptor comment
NH3NH3 Ammonia Dimer NH3 Ammonia NH3 Ammonia

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -112.969120 -56.480257 -56.480257 0.008606 22.6  kJ mol-1
Vibrational zero point energy (cm-1) 15209 7287 7287 -635 -7.6  kJ mol-1
Total         15.0  kJ mol-1