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

MP2=FULL/6-31G

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -112.569982 -56.280930 -56.280930 0.008122 21.3  kJ mol-1
Vibrational zero point energy (cm-1) 15277 7269 7269 -738 -8.8  kJ mol-1
Total         12.5  kJ mol-1