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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 | -589.273484 |
| Energy at 298.15K | |
| HF Energy | -588.749353 |
| Nuclear repulsion energy | 85.759208 |
| 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' | 1904 | 1805 | 742.03 | |||
| 2 | A' | 644 | 610 | 119.66 | |||
| 3 | A' | 357 | 339 | 90.29 |
| A | B | C |
|---|---|---|
| 2.91866 | 0.19438 | 0.18224 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Cl1 | -0.529 | -0.921 | 0.000 |
| N2 | 0.000 | 0.964 | 0.000 |
| O3 | 1.123 | 1.114 | 0.000 |
| Cl1 | N2 | O3 | |
|---|---|---|---|
| Cl1 | 1.9581 | 2.6217 | N2 | 1.9581 | 1.1333 | O3 | 2.6217 | 1.1333 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl1 | N2 | O3 | 113.286 |