return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Hydrogen bonds

Calculated Energies of Hydrogen Bonds

B3LYP/aug-cc-pVQZ

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -113.190232 -56.593143 -56.593143 0.003947 10.4  kJ mol-1
Vibrational zero point energy (cm-1) 15004 7267 7267 -470 -5.6  kJ mol-1
Total         4.7  kJ mol-1