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_cp_opt/6-31+G**

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) -319.956214 -169.910820 -150.024199 0.021195 55.6  kJ mol-1
Vibrational zero point energy (cm-1) 22543 9620 12274 -649 -7.8  kJ mol-1
Total         47.9  kJ mol-1