return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Energies of Hydrogen Bonds

MP2_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) -319.034594 -169.436738 -149.578368 0.019488 51.2  kJ mol-1
Vibrational zero point energy (cm-1) 22411 9529 12258 -624 -7.5  kJ mol-1
Total         43.7  kJ mol-1