| |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
|
|
| You are here: Calculated > Energy > Optimized > Hydrogen bonds | |
| 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) | -319.694888 | -169.779468 | -149.890665 | 0.024755 | 65.0 kJ mol-1 |
| Vibrational zero point energy (cm-1) | 22377 | 9537 | 12227 | -613 | -7.3 kJ mol-1 |
| Total | 57.7 kJ mol-1 | ||||