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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 | -349.406890 |
| Energy at 298.15K | -349.408270 |
| HF Energy | -348.335585 |
| Nuclear repulsion energy | 125.440157 |
| 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 | 1095 | 1067 | ||||
| 2 | A | 632 | 616 | ||||
| 3 | A | 400 | 390 | ||||
| 4 | A | 208 | 203 | ||||
| 5 | B | 707 | 689 | ||||
| 6 | B | 530 | 517 |
| A | B | C |
|---|---|---|
| 0.69542 | 0.17516 | 0.15310 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| F1 | 0.564 | 1.373 | -0.493 |
| O2 | 0.564 | 0.269 | 0.555 |
| O3 | -0.564 | -0.269 | 0.555 |
| F4 | -0.564 | -1.373 | -0.493 |
| F1 | O2 | O3 | F4 | |
|---|---|---|---|---|
| F1 | 1.5219 | 2.2511 | 2.9690 | O2 | 1.5219 | 1.2504 | 2.2511 | O3 | 2.2511 | 1.2504 | 1.5219 | F4 | 2.9690 | 2.2511 | 1.5219 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F1 | O2 | O3 | 108.180 | O2 | O3 | F4 | 108.180 |