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Calculated Energies of Hydrogen Bonds

B3LYP_cp/3-21G

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) -318.138602 -168.947658 -149.164489 0.026455 69.5  kJ mol-1
Vibrational zero point energy (cm-1) 22741 9724 12172 -845 -10.1  kJ mol-1
Total         59.3  kJ mol-1