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

B3LYP/TZVP

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) -320.053187 -169.964130 -150.066550 0.022507 59.1  kJ mol-1
Vibrational zero point energy (cm-1) 22536 9621 12265 -650 -7.8  kJ mol-1
Total         51.3  kJ mol-1