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 | -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 |