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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 | -634.077548 |
| Energy at 298.15K | -634.078338 |
| HF Energy | -633.589409 |
| Nuclear repulsion energy | 101.850695 |
| 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' | 960 | 960 | 25.38 | |||
| 2 | A' | 764 | 764 | 3.70 | |||
| 3 | A' | 400 | 400 | 0.79 |
| A | B | C |
|---|---|---|
| 1.69757 | 0.20856 | 0.18574 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Cl1 | -0.736 | -0.706 | 0.000 |
| O2 | 0.000 | 0.827 | 0.000 |
| F3 | 1.389 | 0.598 | 0.000 |
| Cl1 | O2 | F3 | |
|---|---|---|---|
| Cl1 | 1.7005 | 2.4933 | O2 | 1.7005 | 1.4083 | F3 | 2.4933 | 1.4083 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl1 | O2 | F3 | 106.266 |