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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 CS2 (Carbon disulfide)
1Σg D*H
1910171554
InChI=1S/CS2/c2-1-3 INChIKey=QGJOPFRUJISHPQ-UHFFFAOYSA-N
B3LYPultrafine/aug-cc-pVDZ
Point group is D∞h
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
0.0000 |
0.0000 |
0.0000 |
| S2 |
0.0000 |
0.0000 |
1.5701 |
| S3 |
0.0000 |
0.0000 |
-1.5701 |
Atom - Atom Distances (Å)
| |
C1 |
S2 |
S3 |
| C1 |
| 1.5701 |
1.5701 |
| S2 |
1.5701 |
| 3.1402 |
| S3 |
1.5701 |
3.1402 |
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Maximum atom distance is 3.1402Å
between atoms S2 and S3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
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S2 |
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.