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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
PBE1PBE/6-31G*
Point group is C2v
Atom |
Internal |
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Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Se1 |
0.0000 |
0.0000 |
0.2810 |
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0.0000 |
0.2810 |
0.0000 |
O2 |
0.0000 |
1.3555 |
-0.5972 |
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1.3555 |
-0.5972 |
0.0000 |
O3 |
0.0000 |
-1.3555 |
-0.5972 |
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-1.3555 |
-0.5972 |
0.0000 |
Atom - Atom Distances (Å)
|
Se1 |
O2 |
O3 |
Se1 |
| 1.6152 |
1.6152 |
O2 |
1.6152 |
| 2.7111 |
O3 |
1.6152 |
2.7111 |
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Maximum atom distance is 2.7111Å
between atoms O2 and O3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
O2 |
Se1 |
O3 |
114.124 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.