Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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You are here: Calculated > Energy > Optimized > Hydrogen bonds |
Dimer | H Donor | H Acceptor | comment | |||
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HCONH2CN2H4 | formamide aminomethanimine dimer | CHONH2 | formamide | NHCHNH2 | aminomethanimine | both are donors |
Energy components
Dimer | Donor | Acceptor | difference | ||
---|---|---|---|---|---|
Energy (hartrees) | -319.584396 | -169.718749 | -149.840475 | 0.025172 | 66.1 kJ mol-1 |
Vibrational zero point energy (cm-1) | 22428 | 9583 | 12254 | -591 | -7.1 kJ mol-1 |
Total | 59.0 kJ mol-1 |