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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 | -2222.790386 |
| Energy at 298.15K | -2222.791603 |
| HF Energy | -2221.845877 |
| Nuclear repulsion energy | 299.381933 |
| 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' | 677 | 656 | ||||
| 2 | A2" | 206 | 200 | ||||
| 3 | E' | 770 | 747 | ||||
| 3 | E' | 770 | 747 | ||||
| 4 | E' | 190 | 184 | ||||
| 4 | E' | 189 | 184 |
| A | B | C |
|---|---|---|
| 0.19825 | 0.19825 | 0.09913 |
Point Group is D3h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Ga1 | 0.000 | 0.000 | 0.000 |
| F2 | 0.000 | 1.727 | 0.000 |
| F3 | 1.496 | -0.864 | 0.000 |
| F4 | -1.496 | -0.864 | 0.000 |
| Ga1 | F2 | F3 | F4 | |
|---|---|---|---|---|
| Ga1 | 1.7274 | 1.7274 | 1.7274 | F2 | 1.7274 | 2.9919 | 2.9919 | F3 | 1.7274 | 2.9919 | 2.9919 | F4 | 1.7274 | 2.9919 | 2.9919 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F2 | Ga1 | F3 | 120.000 | F2 | Ga1 | F4 | 120.000 | |
| F3 | Ga1 | F4 | 120.000 |