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 | Td | 1A1 |
hartrees | |
---|---|
Energy at 0K | -8894.062754 |
Energy at 298.15K | -8894.055634 |
HF Energy | -8893.794626 |
Nuclear repulsion energy | 1304.003183 |
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 | 303 | 295 | 0.00 | |||
2 | E | 180 | 175 | 0.00 | |||
2 | E | 180 | 175 | 0.00 | |||
3 | T2 | 229 | 223 | 0.00 | |||
3 | T2 | 229 | 223 | 0.00 | |||
3 | T2 | 229 | 223 | 0.00 |
A | B | C |
---|---|---|
0.03200 | 0.03200 | 0.03200 |
Point Group is Td
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
As1 | 0.937 | 0.937 | 0.937 |
As2 | -0.937 | -0.937 | 0.937 |
As3 | -0.937 | 0.937 | -0.937 |
As4 | 0.937 | -0.937 | -0.937 |
As1 | As2 | As3 | As4 | |
---|---|---|---|---|
As1 | 2.6516 | 2.6516 | 2.6516 | As2 | 2.6516 | 2.6516 | 2.6516 | As3 | 2.6516 | 2.6516 | 2.6516 | As4 | 2.6516 | 2.6516 | 2.6516 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
As1 | As2 | As3 | 60.000 | As1 | As2 | As4 | 60.000 | |
As1 | As3 | As2 | 60.000 | As1 | As3 | As4 | 60.000 | |
As1 | As4 | As2 | 60.000 | As1 | As4 | As3 | 60.000 | |
As2 | As1 | As3 | 60.000 | As2 | As1 | As4 | 60.000 | |
As2 | As3 | As4 | 60.000 | As2 | As4 | As3 | 60.000 | |
As3 | As1 | As4 | 60.000 | As3 | As2 | As4 | 60.000 |