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

MP2/6-31+G**

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

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -190.434945 -76.233108 -114.192626 0.009210 24.2  kJ mol-1
Vibrational zero point energy (cm-1) 10745 4469 5637 -639 -7.6  kJ mol-1
Total         16.5  kJ mol-1