| |
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) | -318.151436 | -168.997761 | -149.136512 | 0.017163 | 45.1 kJ mol-1 |
| Vibrational zero point energy (cm-1) | 22726 | 9717 | 12430 | -580 | -6.9 kJ mol-1 |
| Total | 38.1 kJ mol-1 | ||||