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

HF/6-311+G(3df,2p)

Dimer H Donor H Acceptor comment
CH3OHH2O methanol water dimer CH3OH Methyl alcohol H2O Water

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -191.154071 -115.089735 -76.058293 0.006042 15.9  kJ mol-1
Vibrational zero point energy (cm-1) 16007 10917 4610 -480 -5.7  kJ mol-1
Total         10.1  kJ mol-1