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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 SO3 (Sulfur trioxide)
1A1' D3H
1910171554
InChI=1S/O3S/c1-4(2)3 INChIKey=AKEJUJNQAAGONA-UHFFFAOYSA-N
CCSD(T)/6-31G(2df,p)
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 |
1.4311 |
0.0000 |
|
1.1610 |
0.8368 |
0.0000 |
| O3 |
1.2394 |
-0.7156 |
0.0000 |
|
-1.3052 |
0.5870 |
0.0000 |
| O4 |
-1.2394 |
-0.7156 |
0.0000 |
|
0.1442 |
-1.4238 |
0.0000 |
Atom - Atom Distances (Å)
| |
S1 |
O2 |
O3 |
O4 |
| S1 |
| 1.4311 |
1.4311 |
1.4311 |
| O2 |
1.4311 |
| 2.4788 |
2.4788 |
| O3 |
1.4311 |
2.4788 |
| 2.4788 |
| O4 |
1.4311 |
2.4788 |
2.4788 |
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Maximum atom distance is 2.4788Å
between atoms O2 and O3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
S1 |
O3 |
120.000 |
|
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.