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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 | -2510.732948 |
| Energy at 298.15K | -2510.731016 |
| HF Energy | -2510.313228 |
| Nuclear repulsion energy | 134.841446 |
| 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 | 2061 | 1943 | 546.14 | |||
| 2 | Σ | 707 | 667 | 4.50 | |||
| 3 | Π | 494 | 466 | 1.18 | |||
| 3 | Π | 494 | 466 | 1.18 |
| B |
|---|
| 0.13306 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | -1.016 |
| O2 | 0.000 | 0.000 | -2.183 |
| Se3 | 0.000 | 0.000 | 0.693 |
| C1 | O2 | Se3 | |
|---|---|---|---|
| C1 | 1.1668 | 1.7089 | O2 | 1.1668 | 2.8758 | Se3 | 1.7089 | 2.8758 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O2 | C1 | Se3 | 180.000 |