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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 | -572.630804 |
| Energy at 298.15K | -572.630281 |
| HF Energy | -572.192636 |
| Nuclear repulsion energy | 78.043905 |
| 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' | 1962 | 1864 | 445.45 | |||
| 2 | A' | 637 | 605 | 133.09 | |||
| 3 | A' | 374 | 355 | 31.66 |
| A | B | C |
|---|---|---|
| 5.14022 | 0.19163 | 0.18474 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Cl1 | -0.508 | -0.903 | 0.000 |
| C2 | 0.000 | 0.837 | 0.000 |
| O3 | 1.078 | 1.292 | 0.000 |
| Cl1 | C2 | O3 | |
|---|---|---|---|
| Cl1 | 1.8125 | 2.7087 | C2 | 1.8125 | 1.1708 | O3 | 2.7087 | 1.1708 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl1 | C2 | O3 | 129.175 |