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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 SSO (Disulfur monoxide)
1A' CS
1910171554
InChI=1S/OS2/c1-3-2 INChIKey=TXKMVPPZCYKFAC-UHFFFAOYSA-N
PBEPBEultrafine/6-31G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
O1 |
1.4981 |
0.8308 |
0.0000 |
|
1.6160 |
0.5683 |
0.0000 |
S2 |
0.0000 |
0.6856 |
0.0000 |
|
0.5126 |
-0.4553 |
0.0000 |
S3 |
-0.7490 |
-1.1010 |
0.0000 |
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-1.3206 |
0.1712 |
0.0000 |
Atom - Atom Distances (Å)
|
O1 |
S2 |
S3 |
O1 |
| 1.5051 |
2.9633 |
S2 |
1.5051 |
| 1.9373 |
S3 |
2.9633 |
1.9373 |
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Maximum atom distance is 2.9633Å
between atoms O1 and S3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
O1 |
S2 |
S3 |
118.279 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.