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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 C3 (carbon trimer)
1Σg D*H
1910171554
InChI=1S/C3/c1-3-2 INChIKey=NVLRFXKSQQPKAD-UHFFFAOYSA-N
CCSD/6-31G(2df,p)
Point group is D∞h
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
0.0000 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
1.2916 |
| C3 |
0.0000 |
0.0000 |
-1.2916 |
Atom - Atom Distances (Å)
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C1 |
C2 |
C3 |
| C1 |
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1.2916 |
1.2916 |
| C2 |
1.2916 |
| 2.5831 |
| C3 |
1.2916 |
2.5831 |
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Maximum atom distance is 2.5831Å
between atoms C2 and C3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
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C2 |
C1 |
C3 |
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.