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
HCOOHH2O Formic acid water dimer HCOOH Formic acid H2O Water

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -265.526085 -189.267134 -76.233108 0.025842 67.8  kJ mol-1
Vibrational zero point energy (cm-1) 12362 6978 4469 -915 -11.0  kJ mol-1
Total         56.9  kJ mol-1