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 | D3H | 1A1' |
hartrees | |
---|---|
Energy at 0K | -2596.518244 |
Energy at 298.15K | -2596.516872 |
HF Energy | -2596.518244 |
Nuclear repulsion energy | 278.652610 |
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' | 678 | 620 | 0.00 | |||
2 | A2" | 77 | 70 | 3.86 | |||
3 | E' | 766 | 700 | 5.53 | |||
3 | E' | 766 | 700 | 5.52 | |||
4 | E' | 192 | 175 | 6.41 | |||
4 | E' | 192 | 175 | 6.41 |
A | B | C |
---|---|---|
0.22679 | 0.22679 | 0.11340 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 0.000 | 0.000 |
O2 | 0.000 | 1.760 | 0.000 |
O3 | 1.524 | -0.880 | 0.000 |
O4 | -1.524 | -0.880 | 0.000 |
Se1 | O2 | O3 | O4 | |
---|---|---|---|---|
Se1 | 1.7601 | 1.7601 | 1.7601 | O2 | 1.7601 | 3.0487 | 3.0487 | O3 | 1.7601 | 3.0487 | 3.0487 | O4 | 1.7601 | 3.0487 | 3.0487 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | Se1 | O3 | 120.000 | O2 | Se1 | O4 | 120.000 | |
O3 | Se1 | O4 | 120.000 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | Se | 0.678 | |||
2 | O | -0.226 | |||
3 | O | -0.226 | |||
4 | O | -0.226 |
|
|
|
x | y | z | |
---|---|---|---|
x | 3.869 | 0.000 | 0.000 |
y | 0.000 | 3.869 | 0.000 |
z | 0.000 | 0.000 | 0.901 |
<r2> | 94.065 |
---|---|
(<r2>)1/2 | 9.699 |