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/3-21G

Dimer H Donor H Acceptor comment
H2OCH3OCH3 water dimethylether dimer H2O Water CH3OCH3 Dimethyl ether

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -228.816800 -75.585960 -153.213208 0.017632 46.3  kJ mol-1
Vibrational zero point energy (cm-1) 22218 4327 17007 -884 -10.6  kJ mol-1
Total         35.7  kJ mol-1