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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 | -589.491113 |
| Energy at 298.15K | -589.486731 |
| HF Energy | -588.680692 |
| Nuclear repulsion energy | 87.218008 |
| 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' | 2152 | 2152 | 1188.69 | |||
| 2 | A' | 666 | 666 | 190.49 | |||
| 3 | A' | 301 | 301 | 282.10 |
| A | B | C |
|---|---|---|
| 2.88672 | 0.17801 | 0.16767 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Cl1 | -0.514 | -0.915 | 0.000 |
| N2 | 0.000 | 0.958 | 0.000 |
| O3 | 1.092 | 1.105 | 0.000 |
| Cl1 | N2 | O3 | |
|---|---|---|---|
| Cl1 | 1.9424 | 2.5802 | N2 | 1.9424 | 1.1014 | O3 | 2.5802 | 1.1014 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl1 | N2 | O3 | 112.991 |
Electronic state