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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for SO3 (Sulfur trioxide)
1A1' D3H
1910171554
InChI=1S/O3S/c1-4(2)3 INChIKey=AKEJUJNQAAGONA-UHFFFAOYSA-N
MP2=FULL/cc-pVDZ
Point group is D3h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.0000 |
0.0000 |
0.0000 |
|
0.0000 |
0.0000 |
0.0000 |
O2 |
0.0000 |
1.4694 |
0.0000 |
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-0.8849 |
1.1731 |
0.0000 |
O3 |
1.2726 |
-0.7347 |
0.0000 |
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1.4584 |
0.1798 |
0.0000 |
O4 |
-1.2726 |
-0.7347 |
0.0000 |
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-0.5735 |
-1.3529 |
0.0000 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
O3 |
O4 |
S1 |
| 1.4694 |
1.4694 |
1.4694 |
O2 |
1.4694 |
| 2.5451 |
2.5451 |
O3 |
1.4694 |
2.5451 |
| 2.5451 |
O4 |
1.4694 |
2.5451 |
2.5451 |
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Maximum atom distance is 2.5451Å
between atoms O2 and O3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
O2 |
S1 |
O3 |
120.000 |
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O2 |
S1 |
O4 |
120.000 |
O3 |
S1 |
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.