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 | -3613.332333 |
Energy at 298.15K | -3613.330834 |
HF Energy | -3612.756010 |
Nuclear repulsion energy | 542.707634 |
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 | 413 | 404 | ||||
2 | A1 | 194 | 190 | ||||
3 | E | 395 | 387 | ||||
3 | E | 395 | 387 | ||||
4 | E | 151 | 148 | ||||
4 | E | 151 | 148 |
A | B | C |
---|---|---|
0.06926 | 0.06926 | 0.04306 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
As1 | 0.000 | 0.000 | 0.634 |
Cl2 | 0.000 | 1.932 | -0.410 |
Cl3 | 1.673 | -0.966 | -0.410 |
Cl4 | -1.673 | -0.966 | -0.410 |
As1 | Cl2 | Cl3 | Cl4 | |
---|---|---|---|---|
As1 | 2.1958 | 2.1958 | 2.1958 | Cl2 | 2.1958 | 3.3461 | 3.3461 | Cl3 | 2.1958 | 3.3461 | 3.3461 | Cl4 | 2.1958 | 3.3461 | 3.3461 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | As1 | Cl3 | 99.268 | Cl2 | As1 | Cl4 | 99.268 | |
Cl3 | As1 | Cl4 | 99.268 |