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

CCSD(T)/6-31G*

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -190.409021 -76.207850 -114.190596 0.010575 27.8  kJ mol-1
Vibrational zero point energy (cm-1) 10963 4484 5677 -801 -9.6  kJ mol-1
Total         18.2  kJ mol-1