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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 | CS | 2A" |
| hartrees | |
|---|---|
| Energy at 0K | -249.412110 |
| Energy at 298.15K | -249.413136 |
| HF Energy | -248.903636 |
| Nuclear repulsion energy | 72.312847 |
| 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' | 2938 | 2752 | 1608.55 | |||
| 2 | A' | 1251 | 1172 | 17.20 | |||
| 3 | A' | 662 | 620 | 3.20 |
| A | B | C |
|---|---|---|
| 2.70567 | 0.41458 | 0.35950 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 1.120 | -0.033 | 0.000 |
| O2 | 0.000 | 0.524 | 0.000 |
| F3 | -0.995 | -0.437 | 0.000 |
| O1 | O2 | F3 | |
|---|---|---|---|
| O1 | 1.2507 | 2.1535 | O2 | 1.2507 | 1.3834 | F3 | 2.1535 | 1.3834 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | O2 | F3 | 109.574 |
Electronic state