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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 C3O2 (Carbon suboxide)
1Σg D*H
1910171554
InChI=1S/C3O2/c4-2-1-3-5 INChIKey=GNEVIACKFGQMHB-UHFFFAOYSA-N
B97D3/daug-cc-pVTZ
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 |
1.2767 |
C3 |
0.0000 |
0.0000 |
-1.2767 |
O4 |
0.0000 |
0.0000 |
2.4458 |
O5 |
0.0000 |
0.0000 |
-2.4458 |
Atom - Atom Distances (Å)
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C1 |
C2 |
C3 |
O4 |
O5 |
C1 |
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1.2767 |
1.2767 |
2.4458 |
2.4458 |
C2 |
1.2767 |
| 2.5533 |
1.1692 |
3.7225 |
C3 |
1.2767 |
2.5533 |
| 3.7225 |
1.1692 |
O4 |
2.4458 |
1.1692 |
3.7225 |
| 4.8917 |
O5 |
2.4458 |
3.7225 |
1.1692 |
4.8917 |
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Maximum atom distance is 4.8917Å
between atoms O4 and O5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O4 |
180.000 |
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C1 |
C3 |
O5 |
180.000 |
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.