|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for SO3 (Sulfur trioxide)
1A1' D3H
1910171554
InChI=1S/O3S/c1-4(2)3 INChIKey=AKEJUJNQAAGONA-UHFFFAOYSA-N
B2PLYP=FULL/STO-3G
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 |
1.6469 |
0.0000 |
|
1.3361 |
0.9630 |
0.0000 |
O3 |
1.4263 |
-0.8235 |
0.0000 |
|
-1.5020 |
0.6756 |
0.0000 |
O4 |
-1.4263 |
-0.8235 |
0.0000 |
|
0.1659 |
-1.6385 |
0.0000 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
O3 |
O4 |
S1 |
| 1.6469 |
1.6469 |
1.6469 |
O2 |
1.6469 |
| 2.8526 |
2.8526 |
O3 |
1.6469 |
2.8526 |
| 2.8526 |
O4 |
1.6469 |
2.8526 |
2.8526 |
|
Maximum atom distance is 2.8526Å
between atoms O3 and O4.
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 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.