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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 S3 (Sulfur trimer)
1A1 C2V
1910171554
InChI=1S/S3/c1-3-2 INChIKey=NVSDADJBGGUCLP-UHFFFAOYSA-N
QCISD(T)/cc-pVTZ
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
S1 |
0.0000 |
0.0000 |
0.6770 |
|
0.6770 |
0.0000 |
0.0000 |
S2 |
0.0000 |
1.6592 |
-0.3385 |
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-0.3385 |
0.0000 |
1.6592 |
S3 |
0.0000 |
-1.6592 |
-0.3385 |
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-0.3385 |
0.0000 |
-1.6592 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
S3 |
S1 |
| 1.9453 |
1.9453 |
S2 |
1.9453 |
| 3.3183 |
S3 |
1.9453 |
3.3183 |
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Maximum atom distance is 3.3183Å
between atoms S2 and S3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
S2 |
S1 |
S3 |
117.064 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.