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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 | -537.109541 |
| Energy at 298.15K | |
| HF Energy | -536.818889 |
| Nuclear repulsion energy | 103.357010 |
| 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 | 854 | 828 | 43.97 | |||
| 2 | A1 | 337 | 326 | 16.31 | |||
| 3 | B2 | 872 | 845 | 66.68 |
| A | B | C |
|---|---|---|
| 0.82616 | 0.28552 | 0.21219 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| P1 | 0.000 | 0.000 | 0.596 |
| F2 | 0.000 | 1.247 | -0.497 |
| F3 | 0.000 | -1.247 | -0.497 |
| P1 | F2 | F3 | |
|---|---|---|---|
| P1 | 1.6582 | 1.6582 | F2 | 1.6582 | 2.4931 | F3 | 1.6582 | 2.4931 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F2 | P1 | F3 | 97.483 |