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

B3LYPultrafine_cp/aug-cc-pVTZ

Dimer H Donor H Acceptor comment
HCONH2CN2H4 formamide aminomethanimine dimer CHONH2 formamide NHCHNH2 aminomethanimine both are donors

Energy components

Dimer Donor Acceptor difference
Energy (hartrees) -320.065023 -169.970248 -150.074751 0.020024 52.6  kJ mol-1
Vibrational zero point energy (cm-1) 22573 9611 12275 -686 -8.2  kJ mol-1
Total         44.4  kJ mol-1