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) | -318.138602 | -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 |