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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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -634.830765 |
| Energy at 298.15K | |
| HF Energy | -634.611702 |
| Nuclear repulsion energy | 101.670619 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A' | 885 | 885 | 34.47 | |||
| 2 | A' | 713 | 713 | 13.69 | |||
| 3 | A' | 379 | 379 | 0.45 |
| A | B | C |
|---|---|---|
| 1.68261 | 0.20801 | 0.18513 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Cl1 | -0.744 | -0.695 | 0.000 |
| O2 | 0.000 | 0.822 | 0.000 |
| F3 | 1.406 | 0.582 | 0.000 |
| Cl1 | O2 | F3 | |
|---|---|---|---|
| Cl1 | 1.6902 | 2.5008 | O2 | 1.6902 | 1.4261 | F3 | 2.5008 | 1.4261 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl1 | O2 | F3 | 106.426 |