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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 | 2A' |
| hartrees | |
|---|---|
| Energy at 0K | -696.396686 |
| Energy at 298.15K | -696.397791 |
| HF Energy | -695.706194 |
| Nuclear repulsion energy | 187.051726 |
| 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' | 837 | 837 | ||||
| 2 | A' | 577 | 577 | ||||
| 3 | A' | 338 | 338 | ||||
| 4 | A' | 146 | 146 | ||||
| 5 | A" | 711 | 711 | ||||
| 6 | A" | 437 | 437 |
| A | B | C |
|---|---|---|
| 0.43225 | 0.15597 | 0.11699 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | -0.330 | -0.193 | 0.000 |
| F2 | 1.245 | 0.138 | 0.000 |
| F3 | -0.330 | 0.102 | 1.675 |
| F4 | -0.330 | 0.102 | -1.675 |
| S1 | F2 | F3 | F4 | |
|---|---|---|---|---|
| S1 | 1.6091 | 1.7006 | 1.7006 | F2 | 1.6091 | 2.2993 | 2.2993 | F3 | 1.7006 | 2.2993 | 3.3497 | F4 | 1.7006 | 2.2993 | 3.3497 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F2 | S1 | F3 | 87.960 | F2 | S1 | F4 | 87.960 | |
| F3 | S1 | F4 | 160.027 |