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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 | TD | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -689.299456 |
| Energy at 298.15K | -689.301126 |
| HF Energy | -689.299456 |
| Nuclear repulsion energy | 267.129475 |
| 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 | 759 | 733 | 0.00 | |||
| 2 | E | 240 | 231 | 0.00 | |||
| 2 | E | 240 | 231 | 0.00 | |||
| 3 | T2 | 990 | 956 | 249.01 | |||
| 3 | T2 | 990 | 956 | 249.01 | |||
| 3 | T2 | 990 | 956 | 249.01 | |||
| 4 | T2 | 362 | 349 | 51.55 | |||
| 4 | T2 | 362 | 349 | 51.55 | |||
| 4 | T2 | 362 | 349 | 51.55 |
| A | B | C |
|---|---|---|
| 0.13195 | 0.13195 | 0.13195 |
Point Group is Td
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Si1 | 0.000 | 0.000 | 0.000 |
| F2 | 0.917 | 0.917 | 0.917 |
| F3 | -0.917 | -0.917 | 0.917 |
| F4 | -0.917 | 0.917 | -0.917 |
| F5 | 0.917 | -0.917 | -0.917 |
| Si1 | F2 | F3 | F4 | F5 | |
|---|---|---|---|---|---|
| Si1 | 1.5880 | 1.5880 | 1.5880 | 1.5880 | F2 | 1.5880 | 2.5932 | 2.5932 | 2.5932 | F3 | 1.5880 | 2.5932 | 2.5932 | 2.5932 | F4 | 1.5880 | 2.5932 | 2.5932 | 2.5932 | F5 | 1.5880 | 2.5932 | 2.5932 | 2.5932 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F2 | Si1 | F3 | 109.471 | F2 | Si1 | F4 | 109.471 | |
| F2 | Si1 | F5 | 109.471 | F3 | Si1 | F4 | 109.471 | |
| F3 | Si1 | F5 | 109.471 | F4 | Si1 | F5 | 109.471 |
| Number | Element | Mulliken | CHELPG | AIM | ESP |
|---|---|---|---|---|---|
| 1 | Si | 1.072 | |||
| 2 | F | -0.268 | |||
| 3 | F | -0.268 | |||
| 4 | F | -0.268 | |||
| 5 | F | -0.268 |
| x | y | z | Total | |
|---|---|---|---|---|
| 0.000 | 0.000 | 0.000 | 0.000 | |
| CHELPG | ||||
| AIM | ||||
| ESP |
|
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| x | y | z | |
|---|---|---|---|
| x | 2.747 | 0.000 | 0.000 |
| y | 0.000 | 2.747 | 0.000 |
| z | 0.000 | 0.000 | 2.747 |
| <r2> | 111.472 |
|---|---|
| (<r2>)1/2 | 10.558 |