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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 | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -589.341613 |
| Energy at 298.15K | |
| HF Energy | -588.773866 |
| Nuclear repulsion energy | 87.177894 |
| 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' | 1967 | 1967 | 766.52 | |||
| 2 | A' | 654 | 654 | 156.88 | |||
| 3 | A' | 355 | 355 | 160.82 |
| A | B | C |
|---|---|---|
| 2.98602 | 0.20165 | 0.18890 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Cl1 | -0.523 | -0.902 | 0.000 |
| N2 | 0.000 | 0.946 | 0.000 |
| O3 | 1.112 | 1.089 | 0.000 |
| Cl1 | N2 | O3 | |
|---|---|---|---|
| Cl1 | 1.9201 | 2.5758 | N2 | 1.9201 | 1.1207 | O3 | 2.5758 | 1.1207 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl1 | N2 | O3 | 113.153 |