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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 | 1Σg |
| hartrees | |
|---|---|
| Energy at 0K | -188.106376 |
| Energy at 298.15K | -188.106430 |
| Nuclear repulsion energy | 57.748656 |
| 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 | 1364 | 1284 | 0.00 | |||
| 2 | Σu | 2417 | 2275 | 567.31 | |||
| 3 | Πu | 652 | 614 | 34.83 | |||
| 3 | Πu | 652 | 614 | 34.83 |
| B |
|---|
| 0.38304 |
Point Group is D∞h