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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 | -572.692898 |
| Energy at 298.15K | -572.692397 |
| HF Energy | -572.176205 |
| Nuclear repulsion energy | 78.719582 |
| 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' | 1959 | 1851 | 416.91 | |||
| 2 | A' | 654 | 618 | 141.03 | |||
| 3 | A' | 389 | 367 | 24.28 |
| A | B | C |
|---|---|---|
| 5.22156 | 0.19522 | 0.18819 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Cl1 | -0.506 | -0.893 | 0.000 |
| C2 | 0.000 | 0.825 | 0.000 |
| O3 | 1.075 | 1.278 | 0.000 |
| Cl1 | C2 | O3 | |
|---|---|---|---|
| Cl1 | 1.7910 | 2.6853 | C2 | 1.7910 | 1.1662 | O3 | 2.6853 | 1.1662 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl1 | C2 | O3 | 129.259 |