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Calculated Energies of Hydrogen Bonds

B3LYP/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) -320.065977 -169.970250 -150.074750 0.020977 55.1  kJ mol-1
Vibrational zero point energy (cm-1) 0 9611 12274 21885 261.8  kJ mol-1
Total         316.9  kJ mol-1