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Calculated Energies of Hydrogen Bonds

B3LYP/cc-pVDZ

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -113.116199 -56.554255 -56.554255 0.007690 20.2  kJ mol-1
Vibrational zero point energy (cm-1) 15005 7250 7250 -505 -6.0  kJ mol-1
Total         14.1  kJ mol-1