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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 | C*V | 3Σ |
| 2 | 1 | yes | C*V | 1Σ |
| hartrees | |
|---|---|
| Energy at 0K | -326.735626 |
| Energy at 298.15K | -326.733867 |
| HF Energy | -326.607584 |
| Nuclear repulsion energy | 25.999947 |
| 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 | 880 | 828 | 2.82 |
| B |
|---|
| 0.68677 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.513 |
| C2 | 0.000 | 0.000 | -1.197 |
| Si1 | C2 | |
|---|---|---|
| Si1 | 1.7097 | C2 | 1.7097 |
Electronic state
| hartrees | |
|---|---|
| Energy at 0K | -326.719327 |
| Energy at 298.15K | -326.717592 |
| HF Energy | -326.496439 |
| Nuclear repulsion energy | 26.391263 |
| 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 | 986 | 928 | 14.05 |
| B |
|---|
| 0.70759 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.505 |
| C2 | 0.000 | 0.000 | -1.179 |
| Si1 | C2 | |
|---|---|---|
| Si1 | 1.6843 | C2 | 1.6843 |
Electronic state