| |
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 | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -488.450607 |
| Energy at 298.15K | |
| HF Energy | -487.925476 |
| Nuclear repulsion energy | 97.473487 |
| 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 | 805 | 805 | ||||
| 2 | A1 | 310 | 310 | ||||
| 3 | B2 | 810 | 810 |
| A | B | C |
|---|---|---|
| 0.90928 | 0.27835 | 0.21311 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.603 |
| F2 | 0.000 | 1.262 | -0.469 |
| F3 | 0.000 | -1.262 | -0.469 |
| Si1 | F2 | F3 | |
|---|---|---|---|
| Si1 | 1.6566 | 1.6566 | F2 | 1.6566 | 2.5250 | F3 | 1.6566 | 2.5250 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F2 | Si1 | F3 | 99.295 |