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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 | -3613.763056 |
| Energy at 298.15K | -3613.761587 |
| HF Energy | -3612.892010 |
| Nuclear repulsion energy | 548.755547 |
| 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 | 421 | 407 | ||||
| 2 | A1 | 197 | 190 | ||||
| 3 | E | 398 | 385 | ||||
| 3 | E | 398 | 385 | ||||
| 4 | E | 154 | 149 | ||||
| 4 | E | 154 | 149 |
| A | B | C |
|---|---|---|
| 0.07074 | 0.07074 | 0.04432 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| As1 | 0.000 | 0.000 | 0.637 |
| Cl2 | 0.000 | 1.904 | -0.412 |
| Cl3 | 1.649 | -0.952 | -0.412 |
| Cl4 | -1.649 | -0.952 | -0.412 |
| As1 | Cl2 | Cl3 | Cl4 | |
|---|---|---|---|---|
| As1 | 2.1741 | 2.1741 | 2.1741 | Cl2 | 2.1741 | 3.2981 | 3.2981 | Cl3 | 2.1741 | 3.2981 | 3.2981 | Cl4 | 2.1741 | 3.2981 | 3.2981 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Cl2 | As1 | Cl3 | 98.660 | Cl2 | As1 | Cl4 | 98.660 | |
| Cl3 | As1 | Cl4 | 98.660 |