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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 | D3H | 1A1' |
| hartrees | |
|---|---|
| Energy at 0K | -2596.986869 |
| Energy at 298.15K | -2596.985418 |
| HF Energy | -2596.986869 |
| Nuclear repulsion energy | 276.839549 |
| 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' | 654 | 605 | 0.00 | |||
| 2 | A2" | 67 | 62 | 3.78 | |||
| 3 | E' | 732 | 677 | 5.01 | |||
| 3 | E' | 732 | 677 | 5.01 | |||
| 4 | E' | 184 | 170 | 6.12 | |||
| 4 | E' | 184 | 170 | 6.12 |
| A | B | C |
|---|---|---|
| 0.22385 | 0.22385 | 0.11193 |
Point Group is D3h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Se1 | 0.000 | 0.000 | 0.000 |
| O2 | 0.000 | 1.772 | 0.000 |
| O3 | 1.534 | -0.886 | 0.000 |
| O4 | -1.534 | -0.886 | 0.000 |
| Se1 | O2 | O3 | O4 | |
|---|---|---|---|---|
| Se1 | 1.7717 | 1.7717 | 1.7717 | O2 | 1.7717 | 3.0686 | 3.0686 | O3 | 1.7717 | 3.0686 | 3.0686 | O4 | 1.7717 | 3.0686 | 3.0686 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O2 | Se1 | O3 | 120.000 | O2 | Se1 | O4 | 120.000 | |
| O3 | Se1 | O4 | 120.000 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | Se | 0.676 | |||
| 2 | O | -0.225 | |||
| 3 | O | -0.225 | |||
| 4 | O | -0.225 |
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| x | y | z | |
|---|---|---|---|
| x | 3.930 | 0.000 | 0.000 |
| y | 0.000 | 3.929 | 0.000 |
| z | 0.000 | 0.000 | 0.905 |
| <r2> | 95.050 |
|---|---|
| (<r2>)1/2 | 9.749 |