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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 | -2537.524780 |
| Energy at 298.15K | -2537.523841 |
| HF Energy | -2537.217734 |
| Nuclear repulsion energy | 187.115839 |
| 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 | 970 | 904 | 0.01 | |||
| 2 | A1 | 379 | 353 | 35.06 | |||
| 3 | B2 | 1079 | 1005 | 7.94 |
| A | B | C |
|---|---|---|
| 0.86862 | 0.28252 | 0.21318 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Se1 | 0.000 | 0.000 | 0.295 |
| O2 | 0.000 | 1.366 | -0.627 |
| O3 | 0.000 | -1.366 | -0.627 |
| Se1 | O2 | O3 | |
|---|---|---|---|
| Se1 | 1.6477 | 1.6477 | O2 | 1.6477 | 2.7315 | O3 | 1.6477 | 2.7315 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O2 | Se1 | O3 | 111.972 |