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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for SeO2 (Selenium dioxide)
1A1 C2V
1910171554
InChI=1S/O2Se/c1-3-2 INChIKey=JPJALAQPGMAKDF-UHFFFAOYSA-N
PBEPBE/6-311G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Se1 |
0.0000 |
0.0000 |
0.2808 |
|
0.2808 |
0.0000 |
0.0000 |
| O2 |
0.0000 |
1.3894 |
-0.5967 |
|
-0.5967 |
0.0000 |
1.3894 |
| O3 |
0.0000 |
-1.3894 |
-0.5967 |
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-0.5967 |
0.0000 |
-1.3894 |
Atom - Atom Distances (Å)
| |
Se1 |
O2 |
O3 |
| Se1 |
| 1.6433 |
1.6433 |
| O2 |
1.6433 |
| 2.7788 |
| O3 |
1.6433 |
2.7788 |
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Maximum atom distance is 2.7788Å
between atoms O2 and O3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
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O2 |
Se1 |
O3 |
115.451 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.