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) | -319.915450 | -169.888843 | -149.999247 | 0.027360 | 71.8 kJ mol-1 |
Vibrational zero point energy (cm-1) | 22581 | 9538 | 12312 | -731 | -8.7 kJ mol-1 |
Total | 63.1 kJ mol-1 |