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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 | 1Σ |
| hartrees | |
|---|---|
| Energy at 0K | -702.997151 |
| Energy at 298.15K | |
| HF Energy | -702.393964 |
| Nuclear repulsion energy | 131.700685 |
| 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 | 1417 | 1417 | 875.23 | |||
| 2 | Σ | 441 | 441 | 3.15 | |||
| 3 | Π | 333 | 333 | 7.31 | |||
| 3 | Π | 333 | 333 | 7.31 |
| B |
|---|
| 0.05226 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -1.007 |
| S2 | 0.000 | 0.000 | -2.551 |
| Te3 | 0.000 | 0.000 | 0.901 |
| C1 | S2 | Te3 | |
|---|---|---|---|
| C1 | 1.5445 | 1.9076 | S2 | 1.5445 | 3.4521 | Te3 | 1.9076 | 3.4521 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S2 | C1 | Te3 | 180.000 |