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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 | -596.817466 |
| Energy at 298.15K | -596.818141 |
| HF Energy | -596.324778 |
| Nuclear repulsion energy | 111.107883 |
| 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 | 845 | 796 | 85.17 | |||
| 2 | A1 | 346 | 326 | 7.15 | |||
| 3 | B2 | 822 | 775 | 151.37 |
| A | B | C |
|---|---|---|
| 0.84200 | 0.29614 | 0.21908 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 0.568 |
| F2 | 0.000 | 1.224 | -0.505 |
| F3 | 0.000 | -1.224 | -0.505 |
| S1 | F2 | F3 | |
|---|---|---|---|
| S1 | 1.6283 | 1.6283 | F2 | 1.6283 | 2.4480 | F3 | 1.6283 | 2.4480 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F2 | S1 | F3 | 97.478 |