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 | -3615.785797 |
Energy at 298.15K | -3615.784168 |
HF Energy | -3615.785797 |
Nuclear repulsion energy | 540.456810 |
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 | 397 | 395 | 15.63 | |||
2 | A1 | 178 | 177 | 1.82 | |||
3 | E | 370 | 367 | 90.37 | |||
3 | E | 370 | 367 | 90.38 | |||
4 | E | 138 | 138 | 0.41 | |||
4 | E | 138 | 138 | 0.41 |
A | B | C |
---|---|---|
0.06875 | 0.06875 | 0.04245 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
As1 | 0.000 | 0.000 | 0.627 |
Cl2 | 0.000 | 1.946 | -0.406 |
Cl3 | 1.685 | -0.973 | -0.406 |
Cl4 | -1.685 | -0.973 | -0.406 |
As1 | Cl2 | Cl3 | Cl4 | |
---|---|---|---|---|
As1 | 2.2028 | 2.2028 | 2.2028 | Cl2 | 2.2028 | 3.3698 | 3.3698 | Cl3 | 2.2028 | 3.3698 | 3.3698 | Cl4 | 2.2028 | 3.3698 | 3.3698 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | As1 | Cl3 | 99.795 | Cl2 | As1 | Cl4 | 99.795 | |
Cl3 | As1 | Cl4 | 99.795 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | As | 0.943 | |||
2 | Cl | -0.314 | |||
3 | Cl | -0.314 | |||
4 | Cl | -0.314 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 1.510 | 1.510 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 12.925 | 0.000 | 0.000 |
y | 0.000 | 12.926 | 0.000 |
z | 0.000 | 0.000 | 9.298 |
<r2> | 249.301 |
---|---|
(<r2>)1/2 | 15.789 |