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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 | -587.999926 |
| Energy at 298.15K | -588.000883 |
| HF Energy | -587.396647 |
| Nuclear repulsion energy | 173.333809 |
| 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 | 812 | 812 | ||||
| 2 | A1 | 402 | 402 | ||||
| 3 | E | 942 | 942 | ||||
| 3 | E | 942 | 942 | ||||
| 4 | E | 283 | 283 | ||||
| 4 | E | 283 | 283 |
| A | B | C |
|---|---|---|
| 0.23782 | 0.23782 | 0.13017 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.376 |
| F2 | 0.000 | 1.507 | -0.195 |
| F3 | 1.305 | -0.754 | -0.195 |
| F4 | -1.305 | -0.754 | -0.195 |
| Si1 | F2 | F3 | F4 | |
|---|---|---|---|---|
| Si1 | 1.6121 | 1.6121 | 1.6121 | F2 | 1.6121 | 2.6109 | 2.6109 | F3 | 1.6121 | 2.6109 | 2.6109 | F4 | 1.6121 | 2.6109 | 2.6109 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F2 | Si1 | F3 | 108.146 | F2 | Si1 | F4 | 108.146 | |
| F3 | Si1 | F4 | 108.146 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | Si | 1.054 | |||
| 2 | F | -0.351 | |||
| 3 | F | -0.351 | |||
| 4 | F | -0.351 |
| x | y | z | |
|---|---|---|---|
| x | 0.000 | 0.000 | 0.000 |
| y | 0.000 | 0.000 | 0.000 |
| z | 0.000 | 0.000 | 0.000 |
| <r2> | 81.974 |
|---|---|
| (<r2>)1/2 | 9.054 |