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 | -3611.057104 |
Energy at 298.15K | -3611.055674 |
HF Energy | -3610.511868 |
Nuclear repulsion energy | 544.210727 |
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 | 403 | ||||
2 | A1 | 206 | 197 | ||||
3 | E | 403 | 385 | ||||
3 | E | 403 | 385 | ||||
4 | E | 167 | 159 | ||||
4 | E | 167 | 159 |
A | B | C |
---|---|---|
0.06954 | 0.06954 | 0.04372 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
As1 | 0.000 | 0.000 | 0.647 |
Cl2 | 0.000 | 1.917 | -0.419 |
Cl3 | 1.660 | -0.959 | -0.419 |
Cl4 | -1.660 | -0.959 | -0.419 |
As1 | Cl2 | Cl3 | Cl4 | |
---|---|---|---|---|
As1 | 2.1934 | 2.1934 | 2.1934 | Cl2 | 2.1934 | 3.3204 | 3.3204 | Cl3 | 2.1934 | 3.3204 | 3.3204 | Cl4 | 2.1934 | 3.3204 | 3.3204 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | As1 | Cl3 | 98.384 | Cl2 | As1 | Cl4 | 98.384 | |
Cl3 | As1 | Cl4 | 98.384 |