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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 |
|---|
| hartrees | |
|---|---|
| Energy at 0K | |
| Energy at 298.15K | 0.099626 |
| HF Energy | 0.099626 |
| Nuclear repulsion energy | 38.902492 |
| 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 | 1239 | 1316 | 1167.19 | |||
| 2 | Σ | 415 | 441 | 1.32 | |||
| 3 | Π | 304 | 323 | 0.90 | |||
| 3 | Π | 304 | 323 | 5.47 |
| B |
|---|
| 0.05256 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -1.019 |
| S2 | 0.000 | 0.000 | -2.541 |
| Te3 | 0.000 | 0.000 | 0.899 |
| C1 | S2 | Te3 | |
|---|---|---|---|
| C1 | 1.5217 | 1.9183 | S2 | 1.5217 | 3.4400 | Te3 | 1.9183 | 3.4400 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S2 | C1 | Te3 | 180.000 |