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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 CO2 (Carbon dioxide)
1Σg D*H
1910171554
InChI=1S/CO2/c2-1-3 INChIKey=CURLTUGMZLYLDI-UHFFFAOYSA-N
PBEPBE/cc-pVTZ
Point group is D∞h
Atom |
Internal |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.0000 |
0.0000 |
0.0000 |
O2 |
0.0000 |
0.0000 |
1.1719 |
O3 |
0.0000 |
0.0000 |
-1.1719 |
Atom - Atom Distances (Å)
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C1 |
O2 |
O3 |
C1 |
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1.1719 |
1.1719 |
O2 |
1.1719 |
| 2.3437 |
O3 |
1.1719 |
2.3437 |
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Maximum atom distance is 2.3437Å
between atoms O2 and O3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
O2 |
C1 |
O3 |
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.