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
H2OCH3OCH3 water dimethylether dimer H2O Water CH3OCH3 Dimethyl ether

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -230.190746 -76.058293 -154.125873 0.006580 17.3  kJ mol-1
Vibrational zero point energy (cm-1) 22066 4610 16903 -552 -6.6  kJ mol-1
Total         10.7  kJ mol-1