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

MP2/6-31G(2df,p)

Dimer H Donor H Acceptor comment
H2OH2O water dimer H2O Water H2O Water

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -152.545637 -76.267342 -76.267342 0.010954 28.8  kJ mol-1
Vibrational zero point energy (cm-1) 9753 4531 4531 -690 -8.3  kJ mol-1
Total         20.5  kJ mol-1