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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 | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -2550.035714 |
| Energy at 298.15K | -2550.034603 |
| HF Energy | -2549.411341 |
| Nuclear repulsion energy | 184.429882 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 754 | 731 | ||||
| 2 | A1 | 318 | 309 | ||||
| 3 | B2 | 846 | 820 |
| A | B | C |
|---|---|---|
| 0.96349 | 0.26104 | 0.20539 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Se1 | 0.000 | 0.000 | 0.280 |
| O2 | 0.000 | 1.421 | -0.595 |
| O3 | 0.000 | -1.421 | -0.595 |
| Se1 | O2 | O3 | |
|---|---|---|---|
| Se1 | 1.6687 | 1.6687 | O2 | 1.6687 | 2.8416 | O3 | 1.6687 | 2.8416 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O2 | Se1 | O3 | 116.739 |