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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
B3LYPultrafine/aug-cc-pVTZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1769 |
0.7584 |
0.0000 |
|
0.7407 |
0.2407 |
0.0000 |
| C2 |
0.1769 |
-0.7584 |
0.0000 |
|
-0.7407 |
-0.2407 |
0.0000 |
| O3 |
-1.2740 |
1.1900 |
0.0000 |
|
1.6773 |
-0.4753 |
0.0000 |
| O4 |
1.2740 |
-1.1900 |
0.0000 |
|
-1.6773 |
0.4753 |
0.0000 |
| Cl5 |
1.2740 |
1.7673 |
0.0000 |
|
0.8541 |
2.0042 |
0.0000 |
| Cl6 |
-1.2740 |
-1.7673 |
0.0000 |
|
-0.8541 |
-2.0042 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
Cl5 |
Cl6 |
| C1 |
|
1.5576 |
1.1789 |
2.4293 |
1.7672 |
2.7537 |
| C2 |
1.5576 |
| 2.4293 |
1.1789 |
2.7537 |
1.7672 |
| O3 |
1.1789 |
2.4293 |
| 3.4867 |
2.6126 |
2.9573 |
| O4 |
2.4293 |
1.1789 |
3.4867 |
| 2.9573 |
2.6126 |
| Cl5 |
1.7672 |
2.7537 |
2.6126 |
2.9573 |
| 4.3573 |
| Cl6 |
2.7537 |
1.7672 |
2.9573 |
2.6126 |
4.3573 |
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Maximum atom distance is 4.3573Å
between atoms Cl5 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O4 |
124.608 |
|
C1 |
C2 |
Cl6 |
111.680 |
|
C2 |
C1 |
O3 |
124.608 |
|
C2 |
C1 |
Cl5 |
111.680 |
|
O3 |
C1 |
Cl5 |
123.712 |
|
O4 |
C2 |
Cl6 |
123.712 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.