| |
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 | C*V | 1Σ |
| hartrees | |
|---|---|
| Energy at 0K | -2689.277410 |
| Energy at 298.15K | -2689.275145 |
| HF Energy | -2688.847801 |
| Nuclear repulsion energy | 122.558277 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | Σ | 615 | 615 | 32.28 |
| B |
|---|
| 0.19259 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | -1.456 |
| Se2 | 0.000 | 0.000 | 0.599 |
| Si1 | Se2 | |
|---|---|---|
| Si1 | 2.0553 | Se2 | 2.0553 |