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/6-31+G**

Dimer H Donor H Acceptor comment
H2OCH3OH water methanol dimer H2O Water CH3OH Methyl alcohol

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -191.091893 -76.031231 -115.052397 0.008266 21.7  kJ mol-1
Vibrational zero point energy (cm-1) 0 4588 10915 15503 185.5  kJ mol-1
Total         207.2  kJ mol-1