Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -3595.627430 |
Energy at 298.15K | -3595.625533 |
HF Energy | -3595.393146 |
Nuclear repulsion energy | 507.717723 |
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 | 337 | 327 | ||||
2 | A1 | 150 | 146 | ||||
3 | E | 334 | 324 | ||||
3 | E | 334 | 324 | ||||
4 | E | 116 | 113 | ||||
4 | E | 116 | 113 |
A | B | C |
---|---|---|
0.06072 | 0.06072 | 0.03729 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
As1 | 0.000 | 0.000 | 0.660 |
Cl2 | 0.000 | 2.076 | -0.427 |
Cl3 | 1.798 | -1.038 | -0.427 |
Cl4 | -1.798 | -1.038 | -0.427 |
As1 | Cl2 | Cl3 | Cl4 | |
---|---|---|---|---|
As1 | 2.3431 | 2.3431 | 2.3431 | Cl2 | 2.3431 | 3.5953 | 3.5953 | Cl3 | 2.3431 | 3.5953 | 3.5953 | Cl4 | 2.3431 | 3.5953 | 3.5953 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | As1 | Cl3 | 100.208 | Cl2 | As1 | Cl4 | 100.208 | |
Cl3 | As1 | Cl4 | 100.208 |