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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 | -212.381888 |
| Energy at 298.15K | -212.381503 |
| HF Energy | -212.060225 |
| Nuclear repulsion energy | 57.177176 |
| 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' | 2669 | 2576 | 4198.67 | |||
| 2 | A' | 818 | 790 | 200.13 | |||
| 3 | A' | 529 | 511 | 25.56 |
| A | B | C |
|---|---|---|
| 6.16521 | 0.33774 | 0.32020 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| F1 | -1.043 | -0.569 | 0.000 |
| C2 | 0.000 | 0.442 | 0.000 |
| O3 | 1.173 | 0.309 | 0.000 |
| F1 | C2 | O3 | |
|---|---|---|---|
| F1 | 1.4527 | 2.3829 | C2 | 1.4527 | 1.1805 | O3 | 2.3829 | 1.1805 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F1 | C2 | O3 | 129.344 |