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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 | C3V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -3613.400356 |
| Energy at 298.15K | -3613.398803 |
| HF Energy | -3612.770494 |
| Nuclear repulsion energy | 539.989589 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 422 | 412 | ||||
| 2 | A1 | 206 | 201 | ||||
| 3 | E | 403 | 394 | ||||
| 3 | E | 403 | 394 | ||||
| 4 | E | 167 | 163 | ||||
| 4 | E | 167 | 163 |
| A | B | C |
|---|---|---|
| 0.06853 | 0.06853 | 0.04279 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| As1 | 0.000 | 0.000 | 0.643 |
| Cl2 | 0.000 | 1.938 | -0.416 |
| Cl3 | 1.678 | -0.969 | -0.416 |
| Cl4 | -1.678 | -0.969 | -0.416 |
| As1 | Cl2 | Cl3 | Cl4 | |
|---|---|---|---|---|
| As1 | 2.2084 | 2.2084 | 2.2084 | Cl2 | 2.2084 | 3.3564 | 3.3564 | Cl3 | 2.2084 | 3.3564 | 3.3564 | Cl4 | 2.2084 | 3.3564 | 3.3564 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl2 | As1 | Cl3 | 98.914 | Cl2 | As1 | Cl4 | 98.914 | |
| Cl3 | As1 | Cl4 | 98.914 |