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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 | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -634.089938 |
| Energy at 298.15K | -634.090636 |
| HF Energy | -633.559024 |
| Nuclear repulsion energy | 100.422156 |
| 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' | 837 | 786 | 19.09 | |||
| 2 | A' | 715 | 672 | 15.36 | |||
| 3 | A' | 369 | 347 | 1.40 |
| A | B | C |
|---|---|---|
| 1.58048 | 0.20507 | 0.18152 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Cl1 | -0.762 | -0.683 | 0.000 |
| O2 | 0.000 | 0.835 | 0.000 |
| F3 | 1.440 | 0.549 | 0.000 |
| Cl1 | O2 | F3 | |
|---|---|---|---|
| Cl1 | 1.6985 | 2.5231 | O2 | 1.6985 | 1.4676 | F3 | 2.5231 | 1.4676 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl1 | O2 | F3 | 105.444 |