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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
B3LYPultrafine/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.5028 |
-0.9141 |
0.0000 |
|
-0.5208 |
-0.9040 |
0.0000 |
| C2 |
0.0000 |
0.8493 |
0.0000 |
|
0.7261 |
0.4404 |
0.0000 |
| O3 |
1.0685 |
1.3054 |
0.0000 |
|
0.5620 |
1.5906 |
0.0000 |
Atom - Atom Distances (Å)
| |
Cl1 |
C2 |
O3 |
| Cl1 |
| 1.8336 |
2.7195 |
| C2 |
1.8336 |
|
1.1618 |
| O3 |
2.7195 |
1.1618 |
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Maximum atom distance is 2.7195Å
between atoms Cl1 and O3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
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atom1 |
atom2 |
atom3 |
angle |
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Cl1 |
C2 |
O3 |
129.034 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.