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Calculated Energies of Hydrogen Bonds

B3LYP/Def2TZVPP

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) -320.072643 -169.974182 -150.076870 0.021591 56.7  kJ mol-1
Vibrational zero point energy (cm-1) 22482 9577 12246 -659 -7.9  kJ mol-1
Total         48.8  kJ mol-1