| |
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 | CS | 2A' |
| hartrees | |
|---|---|
| Energy at 0K | -696.876614 |
| Energy at 298.15K | -696.877845 |
| HF Energy | -695.878284 |
| Nuclear repulsion energy | 191.782522 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A' | 861 | 861 | ||||
| 2 | A' | 590 | 590 | ||||
| 3 | A' | 376 | 376 | ||||
| 4 | A' | 147 | 147 | ||||
| 5 | A" | 742 | 742 | ||||
| 6 | A" | 480 | 480 |
| A | B | C |
|---|---|---|
| 0.46123 | 0.16348 | 0.12238 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | -0.317 | -0.188 | 0.000 |
| F2 | 1.198 | 0.232 | 0.000 |
| F3 | -0.317 | 0.051 | 1.640 |
| F4 | -0.317 | 0.051 | -1.640 |
| S1 | F2 | F3 | F4 | |
|---|---|---|---|---|
| S1 | 1.5722 | 1.6571 | 1.6571 | F2 | 1.5722 | 2.2399 | 2.2399 | F3 | 1.6571 | 2.2399 | 3.2794 | F4 | 1.6571 | 2.2399 | 3.2794 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F2 | S1 | F3 | 87.792 | F2 | S1 | F4 | 87.792 | |
| F3 | S1 | F4 | 163.400 |