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_cp_opt/aug-cc-pVTZ

Dimer H Donor H Acceptor comment
H2OH2CO water formaldehyde dimer H2O Water H2CO Formaldehyde

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -189.982421 -76.061203 -113.915337 0.005881 15.4  kJ mol-1
Vibrational zero point energy (cm-1) 10871 4592 5729 -550 -6.6  kJ mol-1
Total         8.9  kJ mol-1