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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 | -2510.787870 |
| Energy at 298.15K | |
| HF Energy | -2510.342827 |
| Nuclear repulsion energy | 134.899305 |
| 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 | 2053 | 1970 | ||||
| 2 | Σ | 685 | 657 | ||||
| 3 | Π | 504 | 484 | ||||
| 3 | Π | 504 | 484 |
| B |
|---|
| 0.13321 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -1.013 |
| O2 | 0.000 | 0.000 | -2.186 |
| Se3 | 0.000 | 0.000 | 0.693 |
| C1 | O2 | Se3 | |
|---|---|---|---|
| C1 | 1.1728 | 1.7067 | O2 | 1.1728 | 2.8795 | Se3 | 1.7067 | 2.8795 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O2 | C1 | Se3 | 180.000 |