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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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -989.178225 |
| Energy at 298.15K | -989.178971 |
| HF Energy | -988.776911 |
| Nuclear repulsion energy | 219.893176 |
| 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' | 634 | 615 | ||||
| 2 | A' | 507 | 492 | ||||
| 3 | A' | 293 | 284 | ||||
| 4 | A' | 238 | 231 | ||||
| 5 | A" | 657 | 637 | ||||
| 6 | A" | 191 | 186 |
| A | B | C |
|---|---|---|
| 0.23186 | 0.10871 | 0.08419 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.605 | 0.146 | 0.000 |
| S2 | -1.286 | 1.034 | 0.000 |
| F3 | 0.605 | -1.049 | 1.245 |
| F4 | 0.605 | -1.049 | -1.245 |
| S1 | S2 | F3 | F4 | |
|---|---|---|---|---|
| S1 | 2.0887 | 1.7262 | 1.7262 | S2 | 2.0887 | 3.0764 | 3.0764 | F3 | 1.7262 | 3.0764 | 2.4908 | F4 | 1.7262 | 3.0764 | 2.4908 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S2 | S1 | F3 | 107.113 | S2 | S1 | F4 | 107.113 | |
| F3 | S1 | F4 | 92.351 |