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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 ClCOClCO (Oxalyl chloride)
1AG C2H
1910171554
InChI=1S/C2Cl2O2/c3-1(5)2(4)6 INChIKey=CTSLXHKWHWQRSH-UHFFFAOYSA-N
PBEPBEultrafine/cc-pVDZ
Point group is C2h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.1816 |
0.7575 |
0.0000 |
|
0.7410 |
0.2399 |
0.0000 |
C2 |
0.1816 |
-0.7575 |
0.0000 |
|
-0.7410 |
-0.2399 |
0.0000 |
O3 |
-1.2915 |
1.2020 |
0.0000 |
|
1.6990 |
-0.4755 |
0.0000 |
O4 |
1.2915 |
-1.2020 |
0.0000 |
|
-1.6990 |
0.4755 |
0.0000 |
Cl5 |
1.2915 |
1.7615 |
0.0000 |
|
0.8298 |
2.0205 |
0.0000 |
Cl6 |
-1.2915 |
-1.7615 |
0.0000 |
|
-0.8298 |
-2.0205 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
O4 |
Cl5 |
Cl6 |
C1 |
|
1.5578 |
1.1957 |
2.4514 |
1.7828 |
2.7527 |
C2 |
1.5578 |
| 2.4514 |
1.1957 |
2.7527 |
1.7828 |
O3 |
1.1957 |
2.4514 |
| 3.5286 |
2.6430 |
2.9635 |
O4 |
2.4514 |
1.1957 |
3.5286 |
| 2.9635 |
2.6430 |
Cl5 |
1.7828 |
2.7527 |
2.6430 |
2.9635 |
| 4.3685 |
Cl6 |
2.7527 |
1.7828 |
2.9635 |
2.6430 |
4.3685 |
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Maximum atom distance is 4.3685Å
between atoms Cl5 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O4 |
125.307 |
|
C1 |
C2 |
Cl6 |
110.796 |
C2 |
C1 |
O3 |
125.307 |
|
C2 |
C1 |
Cl5 |
110.796 |
O3 |
C1 |
Cl5 |
123.897 |
|
O4 |
C2 |
Cl6 |
123.897 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.