| |
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 | -589.226481 |
| Energy at 298.15K | |
| HF Energy | -588.712818 |
| Nuclear repulsion energy | 84.428262 |
| 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' | 1875 | 1799 | 607.63 | |||
| 2 | A' | 615 | 590 | 109.31 | |||
| 3 | A' | 344 | 330 | 70.18 |
| A | B | C |
|---|---|---|
| 2.83468 | 0.18783 | 0.17616 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Cl1 | -0.534 | -0.940 | 0.000 |
| N2 | 0.000 | 0.985 | 0.000 |
| O3 | 1.134 | 1.136 | 0.000 |
| Cl1 | N2 | O3 | |
|---|---|---|---|
| Cl1 | 1.9985 | 2.6635 | N2 | 1.9985 | 1.1442 | O3 | 2.6635 | 1.1442 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl1 | N2 | O3 | 113.055 |
Electronic state