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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
PBEPBE/Def2TZVPP
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 |
1.2800 |
| C3 |
0.0000 |
0.0000 |
-1.2800 |
| O4 |
0.0000 |
0.0000 |
2.4517 |
| O5 |
0.0000 |
0.0000 |
-2.4517 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
O4 |
O5 |
| C1 |
|
1.2800 |
1.2800 |
2.4517 |
2.4517 |
| C2 |
1.2800 |
| 2.5600 |
1.1718 |
3.7317 |
| C3 |
1.2800 |
2.5600 |
| 3.7317 |
1.1718 |
| O4 |
2.4517 |
1.1718 |
3.7317 |
| 4.9035 |
| O5 |
2.4517 |
3.7317 |
1.1718 |
4.9035 |
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Maximum atom distance is 4.9035Å
between atoms O4 and O5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
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C1 |
C2 |
O4 |
180.000 |
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C1 |
C3 |
O5 |
180.000 |
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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.