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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 C3O (Tricarbon monoxide)
1Σ C*V
1910171554
InChI=1S/C3O/c1-2-3-4 INChIKey=
B2PLYP=FULL/6-31G(2df,p)
Point group is C∞v
Atom |
Internal |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.0000 |
0.0000 |
-2.0335 |
C2 |
0.0000 |
0.0000 |
-0.7585 |
C3 |
0.0000 |
0.0000 |
0.5362 |
O4 |
0.0000 |
0.0000 |
1.6919 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
C1 |
|
1.2750 |
2.5696 |
3.7253 |
C2 |
1.2750 |
|
1.2946 |
2.4503 |
C3 |
2.5696 |
1.2946 |
|
1.1557 |
O4 |
3.7253 |
2.4503 |
1.1557 |
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Maximum atom distance is 3.7253Å
between atoms C1 and O4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C3 |
180.000 |
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C2 |
C3 |
O4 |
180.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.