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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 | C2 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -348.990185 |
| Energy at 298.15K | -348.991478 |
| HF Energy | -348.189401 |
| Nuclear repulsion energy | 123.825881 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A | 1066 | 1025 | ||||
| 2 | A | 617 | 593 | ||||
| 3 | A | 393 | 378 | ||||
| 4 | A | 191 | 184 | ||||
| 5 | B | 690 | 664 | ||||
| 6 | B | 515 | 495 |
| A | B | C |
|---|---|---|
| 0.66774 | 0.17229 | 0.15023 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| F1 | 0.579 | 1.378 | -0.503 |
| O2 | 0.579 | 0.267 | 0.565 |
| O3 | -0.579 | -0.267 | 0.565 |
| F4 | -0.579 | -1.378 | -0.503 |
| F1 | O2 | O3 | F4 | |
|---|---|---|---|---|
| F1 | 1.5408 | 2.2771 | 2.9886 | O2 | 1.5408 | 1.2750 | 2.2771 | O3 | 2.2771 | 1.2750 | 1.5408 | F4 | 2.9886 | 2.2771 | 1.5408 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F1 | O2 | O3 | 107.563 | O2 | O3 | F4 | 107.563 |