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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 | -596.877039 |
| Energy at 298.15K | -596.877731 |
| HF Energy | -596.379673 |
| Nuclear repulsion energy | 112.642504 |
| 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 | 850 | 787 | 79.87 | |||
| 2 | A1 | 359 | 332 | 9.31 | |||
| 3 | B2 | 827 | 765 | 137.10 |
| A | B | C |
|---|---|---|
| 0.88148 | 0.30120 | 0.22449 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 0.556 |
| F2 | 0.000 | 1.214 | -0.494 |
| F3 | 0.000 | -1.214 | -0.494 |
| S1 | F2 | F3 | |
|---|---|---|---|
| S1 | 1.6045 | 1.6045 | F2 | 1.6045 | 2.4273 | F3 | 1.6045 | 2.4273 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F2 | S1 | F3 | 98.297 |