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

MP2/3-21G

Dimer H Donor H Acceptor comment
H2OHCOOH Water formic acid dimer 2 H2O Water HCOOH Formic acid to O=C

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -263.760169 -75.707801 -188.024157 0.028211 74.1  kJ mol-1
Vibrational zero point energy (cm-1) 12118 4243 6818 -1058 -12.7  kJ mol-1
Total         61.4  kJ mol-1