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/daug-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) -318.169856 -169.006997 -149.146839 0.016020 42.1  kJ mol-1
Vibrational zero point energy (cm-1) 22585 9661 12350 -574 -6.9  kJ mol-1
Total         35.2  kJ mol-1