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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 | C3V | 2A1 |
| hartrees | |
|---|---|
| Energy at 0K | -588.180254 |
| Energy at 298.15K | -588.181257 |
| HF Energy | -587.474226 |
| Nuclear repulsion energy | 174.973370 |
| 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 | 829 | 804 | ||||
| 2 | A1 | 406 | 394 | ||||
| 3 | E | 961 | 932 | ||||
| 3 | E | 961 | 932 | ||||
| 4 | E | 291 | 282 | ||||
| 4 | E | 291 | 282 |
| A | B | C |
|---|---|---|
| 0.24240 | 0.24240 | 0.13314 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.380 |
| F2 | 0.000 | 1.490 | -0.197 |
| F3 | 1.291 | -0.745 | -0.197 |
| F4 | -1.291 | -0.745 | -0.197 |
| Si1 | F2 | F3 | F4 | |
|---|---|---|---|---|
| Si1 | 1.5981 | 1.5981 | 1.5981 | F2 | 1.5981 | 2.5816 | 2.5816 | F3 | 1.5981 | 2.5816 | 2.5816 | F4 | 1.5981 | 2.5816 | 2.5816 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F2 | Si1 | F3 | 107.747 | F2 | Si1 | F4 | 107.747 | |
| F3 | Si1 | F4 | 107.747 |