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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 | -2513.265852 |
| Energy at 298.15K | |
| HF Energy | -2512.673312 |
| Nuclear repulsion energy | 135.614038 |
| 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 | 2131 | 2040 | 960.62 | |||
| 2 | Σ | 668 | 640 | 16.36 | |||
| 3 | Π | 492 | 471 | 0.75 | |||
| 3 | Π | 492 | 471 | 0.75 |
| B |
|---|
| 0.13477 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -1.021 |
| O2 | 0.000 | 0.000 | -2.167 |
| Se3 | 0.000 | 0.000 | 0.690 |
| C1 | O2 | Se3 | |
|---|---|---|---|
| C1 | 1.1465 | 1.7111 | O2 | 1.1465 | 2.8576 | Se3 | 1.7111 | 2.8576 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O2 | C1 | Se3 | 180.000 |