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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 OCS (Carbonyl sulfide)
1Σ C*V
1910171554
InChI=1S/COS/c2-1-3 INChIKey=JJWKPURADFRFRB-UHFFFAOYSA-N
MP2/LANL2DZ
Point group is C∞v
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
0.0000 |
0.0000 |
-0.5405 |
| O2 |
0.0000 |
0.0000 |
-1.7546 |
| S3 |
0.0000 |
0.0000 |
1.0800 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
S3 |
| C1 |
|
1.2141 |
1.6205 |
| O2 |
1.2141 |
| 2.8346 |
| S3 |
1.6205 |
2.8346 |
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Maximum atom distance is 2.8346Å
between atoms O2 and S3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
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O2 |
C1 |
S3 |
180.000 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.