| |
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 | 3Σ |
| 2 | 1 | yes | C*V | 1Σ |
| hartrees | |
|---|---|
| Energy at 0K | -326.645568 |
| Energy at 298.15K | -326.643773 |
| HF Energy | -326.578778 |
| Nuclear repulsion energy | 24.659142 |
| 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 | 768 | 735 | 10.80 |
| B |
|---|
| 0.61776 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.541 |
| C2 | 0.000 | 0.000 | -1.262 |
| Si1 | C2 | |
|---|---|---|
| Si1 | 1.8026 | C2 | 1.8026 |
Electronic state
| hartrees | |
|---|---|
| Energy at 0K | -326.636946 |
| Energy at 298.15K | -326.635187 |
| HF Energy | -326.455255 |
| Nuclear repulsion energy | 25.379326 |
| 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 | 881 | 842 | 28.77 |
| B |
|---|
| 0.65437 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.525 |
| C2 | 0.000 | 0.000 | -1.226 |
| Si1 | C2 | |
|---|---|---|
| Si1 | 1.7515 | C2 | 1.7515 |
Electronic state