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)_cp/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) -191.674968 -76.244393 -115.423723 0.006851 18.0  kJ mol-1
Vibrational zero point energy (cm-1) 0 4550 10992 15542 185.9  kJ mol-1
Total         203.9  kJ mol-1