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_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) -319.379716 -169.620770 -149.736835 0.022111 58.1  kJ mol-1
Vibrational zero point energy (cm-1) 0 9502 12208 21710 259.7  kJ mol-1
Total         317.8  kJ mol-1