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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 | -540.197683 |
| Energy at 298.15K | |
| HF Energy | -539.670457 |
| Nuclear repulsion energy | 105.027338 |
| 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 | 861 | 861 | 135.56 | |||
| 2 | A1 | 342 | 342 | 8.68 | |||
| 3 | B2 | 840 | 840 | 190.90 |
| A | B | C |
|---|---|---|
| 0.84644 | 0.29614 | 0.21939 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| P1 | 0.000 | 0.000 | 0.589 |
| F2 | 0.000 | 1.224 | -0.491 |
| F3 | 0.000 | -1.224 | -0.491 |
| P1 | F2 | F3 | |
|---|---|---|---|
| P1 | 1.6326 | 1.6326 | F2 | 1.6326 | 2.4480 | F3 | 1.6326 | 2.4480 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F2 | P1 | F3 | 97.134 |