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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 C3O2 (Carbon suboxide)
1A1 C2V
1910171554
InChI=1S/C3O2/c4-2-1-3-5 INChIKey=GNEVIACKFGQMHB-UHFFFAOYSA-N
HF/aug-cc-pVTZ
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
0.5311 |
|
0.5311 |
0.0000 |
0.0000 |
C2 |
0.0000 |
1.1963 |
0.0745 |
|
0.0745 |
0.0000 |
1.1963 |
C3 |
0.0000 |
-1.1963 |
0.0745 |
|
0.0745 |
0.0000 |
-1.1963 |
O4 |
0.0000 |
2.2751 |
-0.2550 |
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-0.2550 |
0.0000 |
2.2751 |
O5 |
0.0000 |
-2.2751 |
-0.2550 |
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-0.2550 |
0.0000 |
-2.2751 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
O4 |
O5 |
C1 |
|
1.2805 |
1.2805 |
2.4071 |
2.4071 |
C2 |
1.2805 |
| 2.3925 |
1.1280 |
3.4870 |
C3 |
1.2805 |
2.3925 |
| 3.4870 |
1.1280 |
O4 |
2.4071 |
1.1280 |
3.4870 |
| 4.5502 |
O5 |
2.4071 |
3.4870 |
1.1280 |
4.5502 |
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Maximum atom distance is 4.5502Å
between atoms O4 and O5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O4 |
176.089 |
|
C1 |
C3 |
O5 |
176.089 |
C2 |
C1 |
C3 |
138.211 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.