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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 | 2Π |
| hartrees | |
|---|---|
| Energy at 0K | -497.194101 |
| Energy at 298.15K | -497.193826 |
| HF Energy | -496.893418 |
| Nuclear repulsion energy | 46.258371 |
| 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 | 807 | 763 | 84.98 |
| B |
|---|
| 0.52129 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 0.593 |
| F2 | 0.000 | 0.000 | -1.054 |
| S1 | F2 | |
|---|---|---|
| S1 | 1.6462 | F2 | 1.6462 |