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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 | -212.684980 |
| Energy at 298.15K | -212.684723 |
| HF Energy | -212.167401 |
| Nuclear repulsion energy | 60.116596 |
| 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' | 1926 | 1844 | 211.94 | |||
| 2 | A' | 1069 | 1023 | 195.05 | |||
| 3 | A' | 644 | 617 | 12.42 |
| A | B | C |
|---|---|---|
| 6.28986 | 0.38183 | 0.35998 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| F1 | -1.017 | -0.436 | 0.000 |
| C2 | 0.000 | 0.422 | 0.000 |
| O3 | 1.145 | 0.174 | 0.000 |
| F1 | C2 | O3 | |
|---|---|---|---|
| F1 | 1.3310 | 2.2464 | C2 | 1.3310 | 1.1713 | O3 | 2.2464 | 1.1713 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F1 | C2 | O3 | 127.616 |