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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 | -212.802666 |
| Energy at 298.15K | -212.802422 |
| HF Energy | -212.194431 |
| Nuclear repulsion energy | 60.419644 |
| 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' | 1957 | 1842 | 239.59 | |||
| 2 | A' | 1104 | 1039 | 191.16 | |||
| 3 | A' | 654 | 616 | 11.15 |
| A | B | C |
|---|---|---|
| 6.43337 | 0.38507 | 0.36332 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| F1 | -1.014 | -0.429 | 0.000 |
| C2 | 0.000 | 0.417 | 0.000 |
| O3 | 1.141 | 0.170 | 0.000 |
| F1 | C2 | O3 | |
|---|---|---|---|
| F1 | 1.3210 | 2.2372 | C2 | 1.3210 | 1.1674 | O3 | 2.2372 | 1.1674 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F1 | C2 | O3 | 127.963 |