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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 | -2513.156630 |
| Energy at 298.15K | |
| HF Energy | -2512.615805 |
| Nuclear repulsion energy | 135.086651 |
| 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 | 2114 | 2018 | 887.01 | |||
| 2 | Σ | 645 | 615 | 15.13 | |||
| 3 | Π | 464 | 443 | 1.30 | |||
| 3 | Π | 464 | 443 | 1.30 |
| B |
|---|
| 0.13373 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -1.026 |
| O2 | 0.000 | 0.000 | -2.176 |
| Se3 | 0.000 | 0.000 | 0.693 |
| C1 | O2 | Se3 | |
|---|---|---|---|
| C1 | 1.1501 | 1.7184 | O2 | 1.1501 | 2.8685 | Se3 | 1.7184 | 2.8685 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O2 | C1 | Se3 | 180.000 |