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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 | -573.244076 |
| Energy at 298.15K | -573.243486 |
| HF Energy | -573.095652 |
| Nuclear repulsion energy | 77.587076 |
| 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' | 1918 | 1839 | 320.04 | |||
| 2 | A' | 589 | 564 | 90.69 | |||
| 3 | A' | 336 | 322 | 35.08 |
| A | B | C |
|---|---|---|
| 5.09280 | 0.18882 | 0.18207 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Cl1 | -0.505 | -0.915 | 0.000 |
| C2 | 0.000 | 0.851 | 0.000 |
| O3 | 1.073 | 1.306 | 0.000 |
| Cl1 | C2 | O3 | |
|---|---|---|---|
| Cl1 | 1.8369 | 2.7249 | C2 | 1.8369 | 1.1656 | O3 | 2.7249 | 1.1656 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl1 | C2 | O3 | 128.954 |