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 | -234.762460 |
Energy at 298.15K | -234.761672 |
HF Energy | -234.762460 |
Nuclear repulsion energy | 78.863941 |
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' | 726 | 698 | 0.00 | |||
2 | A2" | 180 | 173 | 25.06 | |||
3 | E' | 794 | 763 | 28.11 | |||
3 | E' | 794 | 763 | 28.11 | |||
4 | E' | 266 | 256 | 19.72 | |||
4 | E' | 266 | 256 | 19.72 |
A | B | C |
---|---|---|
0.24027 | 0.24027 | 0.12014 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 0.000 | 0.000 |
O2 | 0.000 | 1.710 | 0.000 |
O3 | 1.481 | -0.855 | 0.000 |
O4 | -1.481 | -0.855 | 0.000 |
Se1 | O2 | O3 | O4 | |
---|---|---|---|---|
Se1 | 1.7101 | 1.7101 | 1.7101 | O2 | 1.7101 | 2.9619 | 2.9619 | O3 | 1.7101 | 2.9619 | 2.9619 | O4 | 1.7101 | 2.9619 | 2.9619 |
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 | 1.363 | |||
2 | O | -0.454 | |||
3 | O | -0.454 | |||
4 | O | -0.454 |
|
|
|
x | y | z | |
---|---|---|---|
x | 6.374 | 0.000 | 0.000 |
y | 0.000 | 6.374 | 0.000 |
z | 0.000 | 0.000 | 1.663 |
<r2> | 91.198 |
---|---|
(<r2>)1/2 | 9.550 |