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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 | C*V | 1Σ |
| hartrees | |
|---|---|
| Energy at 0K | -1058.971825 |
| Energy at 298.15K | -1058.972488 |
| Nuclear repulsion energy | 63.509426 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | Σ | 283 | 267 | 54.06 |
| B |
|---|
| 0.12629 |
Point Group is C∞v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| K1 | 0.000 | 0.000 | 1.271 |
| Cl2 | 0.000 | 0.000 | -1.420 |
| K1 | Cl2 | |
|---|---|---|
| K1 | 2.6913 | Cl2 | 2.6913 |