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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 | -589.165198 |
| Energy at 298.15K | |
| HF Energy | -588.676322 |
| Nuclear repulsion energy | 85.578500 |
| 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' | 1953 | 1817 | 657.38 | |||
| 2 | A' | 640 | 595 | 98.13 | |||
| 3 | A' | 346 | 322 | 77.04 |
| A | B | C |
|---|---|---|
| 2.85904 | 0.19479 | 0.18236 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Cl1 | -0.532 | -0.916 | 0.000 |
| N2 | 0.000 | 0.956 | 0.000 |
| O3 | 1.131 | 1.111 | 0.000 |
| Cl1 | N2 | O3 | |
|---|---|---|---|
| Cl1 | 1.9462 | 2.6219 | N2 | 1.9462 | 1.1415 | O3 | 2.6219 | 1.1415 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl1 | N2 | O3 | 113.670 |