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

B3LYP_cp/6-31+G**

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -231.482418 -76.434049 -155.041320 0.007049 18.5  kJ mol-1
Vibrational zero point energy (cm-1) 22016 4505 16855 -656 -7.8  kJ mol-1
Total         10.7  kJ mol-1