| |
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 | -249.169649 |
| Energy at 298.15K | -249.170606 |
| Nuclear repulsion energy | 69.359050 |
| 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' | 4366 | 4177 | 4767.77 | |||
| 2 | A' | 1040 | 995 | 33.21 | |||
| 3 | A' | 580 | 555 | 5.16 |
| A | B | C |
|---|---|---|
| 2.36267 | 0.38925 | 0.33419 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 1.176 | -0.155 | 0.000 |
| O2 | 0.000 | 0.551 | 0.000 |
| F3 | -1.045 | -0.352 | 0.000 |
| O1 | O2 | F3 | |
|---|---|---|---|
| O1 | 1.3715 | 2.2297 | O2 | 1.3715 | 1.3816 | F3 | 2.2297 | 1.3816 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | O2 | F3 | 108.167 |
Electronic state