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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 SeO3 (selenium trioxide)
1A1' D3H
1910171554
InChI=1S/O3Se/c1-4(2)3 INChIKey=VFLXBUJKRRJAKY-UHFFFAOYSA-N
MP3=FULL/6-31G*
Point group is D3h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Se1 |
0.0000 |
0.0000 |
0.0000 |
|
0.0000 |
0.0000 |
0.0000 |
O2 |
0.0000 |
1.5944 |
0.0000 |
|
0.0000 |
1.5944 |
0.0000 |
O3 |
1.3808 |
-0.7972 |
0.0000 |
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1.3808 |
-0.7972 |
0.0000 |
O4 |
-1.3808 |
-0.7972 |
0.0000 |
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-1.3808 |
-0.7972 |
0.0000 |
Atom - Atom Distances (Å)
|
Se1 |
O2 |
O3 |
O4 |
Se1 |
| 1.5944 |
1.5944 |
1.5944 |
O2 |
1.5944 |
| 2.7615 |
2.7615 |
O3 |
1.5944 |
2.7615 |
| 2.7615 |
O4 |
1.5944 |
2.7615 |
2.7615 |
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Maximum atom distance is 2.7615Å
between atoms O3 and O4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
O2 |
Se1 |
O3 |
120.000 |
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O2 |
Se1 |
O4 |
120.000 |
O3 |
Se1 |
O4 |
120.000 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.