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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 | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -597.118394 |
| Energy at 298.15K | -597.119091 |
| HF Energy | -596.430208 |
| Nuclear repulsion energy | 113.533929 |
| 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 | 855 | 807 | 84.18 | |||
| 2 | A1 | 358 | 338 | 4.41 | |||
| 3 | B2 | 829 | 782 | 150.21 |
| A | B | C |
|---|---|---|
| 0.88429 | 0.30818 | 0.22853 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 0.555 |
| F2 | 0.000 | 1.200 | -0.493 |
| F3 | 0.000 | -1.200 | -0.493 |
| S1 | F2 | F3 | |
|---|---|---|---|
| S1 | 1.5930 | 1.5930 | F2 | 1.5930 | 2.3997 | F3 | 1.5930 | 2.3997 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F2 | S1 | F3 | 97.738 |