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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 | 2A" |
| hartrees | |
|---|---|
| Energy at 0K | -609.231022 |
| Energy at 298.15K | -609.231959 |
| HF Energy | -608.955649 |
| Nuclear repulsion energy | 93.290363 |
| 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' | 3420 | 3302 | 8339.34 | |||
| 2 | A' | 1120 | 1081 | 49.13 | |||
| 3 | A' | 449 | 433 | 1.59 |
| A | B | C |
|---|---|---|
| 2.05026 | 0.20725 | 0.18822 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Cl1 | -0.657 | -0.781 | 0.000 |
| O2 | 0.000 | 0.826 | 0.000 |
| O3 | 1.395 | 0.834 | 0.000 |
| Cl1 | O2 | O3 | |
|---|---|---|---|
| Cl1 | 1.7360 | 2.6111 | O2 | 1.7360 | 1.3954 | O3 | 2.6111 | 1.3954 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl1 | O2 | O3 | 112.538 |
Electronic state