| |
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 | -488.720298 |
| Energy at 298.15K | |
| HF Energy | -488.003994 |
| Nuclear repulsion energy | 100.857544 |
| 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 | 874 | 874 | 139.21 | |||
| 2 | A1 | 347 | 347 | 20.59 | |||
| 3 | B2 | 887 | 887 | 183.55 |
| A | B | C |
|---|---|---|
| 0.98994 | 0.29543 | 0.22753 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.578 |
| F2 | 0.000 | 1.225 | -0.450 |
| F3 | 0.000 | -1.225 | -0.450 |
| Si1 | F2 | F3 | |
|---|---|---|---|
| Si1 | 1.5996 | 1.5996 | F2 | 1.5996 | 2.4509 | F3 | 1.5996 | 2.4509 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F2 | Si1 | F3 | 100.014 |