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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 ClCO (carbonyl monochloride)
2A' CS
1910171554
InChI=1S/CClO/c2-1-3 INChIKey=DDKMFOUTRRODRE-UHFFFAOYSA-N
BLYP/STO-3G
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.5457 |
-0.9472 |
0.0000 |
|
-0.5224 |
-0.9602 |
0.0000 |
| C2 |
0.0000 |
0.9110 |
0.0000 |
|
0.7767 |
0.4761 |
0.0000 |
| O3 |
1.1595 |
1.3294 |
0.0000 |
|
0.5275 |
1.6833 |
0.0000 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
O3 |
| Cl1 |
| 1.9366 |
2.8444 |
| C2 |
1.9366 |
|
1.2327 |
| O3 |
2.8444 |
1.2327 |
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Maximum atom distance is 2.8444Å
between atoms Cl1 and O3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
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Cl1 |
C2 |
O3 |
126.206 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.