| |
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 | -249.494831 |
| Energy at 298.15K | -249.495559 |
| HF Energy | -248.905156 |
| Nuclear repulsion energy | 68.298971 |
| 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' | 1429 | 1371 | 81.35 | |||
| 2 | A' | 676 | 649 | 54.30 | |||
| 3 | A' | 431 | 414 | 18.25 |
| A | B | C |
|---|---|---|
| 2.60237 | 0.35075 | 0.30909 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 1.144 | 0.174 | 0.000 |
| O2 | 0.000 | 0.569 | 0.000 |
| F3 | -1.017 | -0.661 | 0.000 |
| O1 | O2 | F3 | |
|---|---|---|---|
| O1 | 1.2104 | 2.3169 | O2 | 1.2104 | 1.5959 | F3 | 2.3169 | 1.5959 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | O2 | F3 | 110.549 |
Electronic state