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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 | 1Σ |
| hartrees | |
|---|---|
| Energy at 0K | -2022.993152 |
| Energy at 298.15K | -2022.993483 |
| HF Energy | -2022.714435 |
| Nuclear repulsion energy | 82.195379 |
| 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 | 656 | 632 |
| B |
|---|
| 0.35085 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Ga1 | 0.000 | 0.000 | 0.404 |
| F2 | 0.000 | 0.000 | -1.392 |
| Ga1 | F2 | |
|---|---|---|
| Ga1 | 1.7961 | F2 | 1.7961 |