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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 | -596.957681 |
| Energy at 298.15K | -596.958383 |
| HF Energy | -596.332116 |
| Nuclear repulsion energy | 113.487740 |
| 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 | 867 | 821 | 65.84 | |||
| 2 | A1 | 356 | 337 | 4.68 | |||
| 3 | B2 | 852 | 807 | 118.03 |
| A | B | C |
|---|---|---|
| 0.89422 | 0.30584 | 0.22789 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 0.552 |
| F2 | 0.000 | 1.204 | -0.490 |
| F3 | 0.000 | -1.204 | -0.490 |
| S1 | F2 | F3 | |
|---|---|---|---|
| S1 | 1.5926 | 1.5926 | F2 | 1.5926 | 2.4089 | F3 | 1.5926 | 2.4089 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F2 | S1 | F3 | 98.271 |