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 > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | D*H | 1A1 |
hartrees | |
---|---|
Energy at 0K | -4819.038507 |
Energy at 298.15K | -4819.034387 |
HF Energy | -4819.038507 |
Nuclear repulsion energy | 307.363612 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σg | 386 | 367 | 0.00 | |||
2 | Σu | 1381 | 1311 | 506.30 | |||
3 | Πu | 334 | 317 | 6.19 | |||
3 | Πu | 334 | 317 | 6.19 |