| |
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 | -572.654315 |
| Energy at 298.15K | -572.653794 |
| HF Energy | -572.201402 |
| Nuclear repulsion energy | 77.992868 |
| 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' | 1917 | 1838 | 491.58 | |||
| 2 | A' | 637 | 611 | 148.81 | |||
| 3 | A' | 373 | 358 | 30.90 |
| A | B | C |
|---|---|---|
| 5.12749 | 0.19154 | 0.18464 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Cl1 | -0.509 | -0.902 | 0.000 |
| C2 | 0.000 | 0.835 | 0.000 |
| O3 | 1.083 | 1.291 | 0.000 |
| Cl1 | C2 | O3 | |
|---|---|---|---|
| Cl1 | 1.8100 | 2.7103 | C2 | 1.8100 | 1.1749 | O3 | 2.7103 | 1.1749 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl1 | C2 | O3 | 129.220 |