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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
CCD/6-31G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1608 |
0.7571 |
0.0000 |
|
0.7317 |
0.2526 |
0.0000 |
| C2 |
0.1608 |
-0.7571 |
0.0000 |
|
-0.7317 |
-0.2526 |
0.0000 |
| O3 |
-1.2705 |
1.1933 |
0.0000 |
|
1.6775 |
-0.4735 |
0.0000 |
| O4 |
1.2705 |
-1.1933 |
0.0000 |
|
-1.6775 |
0.4735 |
0.0000 |
| Cl5 |
1.2705 |
1.7550 |
0.0000 |
|
0.8488 |
1.9934 |
0.0000 |
| Cl6 |
-1.2705 |
-1.7550 |
0.0000 |
|
-0.8488 |
-1.9934 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
Cl5 |
Cl6 |
| C1 |
|
1.5480 |
1.1924 |
2.4192 |
1.7448 |
2.7463 |
| C2 |
1.5480 |
| 2.4192 |
1.1924 |
2.7463 |
1.7448 |
| O3 |
1.1924 |
2.4192 |
| 3.4861 |
2.6024 |
2.9482 |
| O4 |
2.4192 |
1.1924 |
3.4861 |
| 2.9482 |
2.6024 |
| Cl5 |
1.7448 |
2.7463 |
2.6024 |
2.9482 |
| 4.3332 |
| Cl6 |
2.7463 |
1.7448 |
2.9482 |
2.6024 |
4.3332 |
|
Maximum atom distance is 4.3332Å
between atoms Cl5 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O4 |
123.443 |
|
C1 |
C2 |
Cl6 |
112.894 |
|
C2 |
C1 |
O3 |
123.443 |
|
C2 |
C1 |
Cl5 |
112.894 |
|
O3 |
C1 |
Cl5 |
123.663 |
|
O4 |
C2 |
Cl6 |
123.663 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.