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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
wB97X-D/TZVP
Point group is C2h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.1754 |
0.7598 |
0.0000 |
|
0.7418 |
0.2403 |
0.0000 |
C2 |
0.1754 |
-0.7598 |
0.0000 |
|
-0.7418 |
-0.2403 |
0.0000 |
O3 |
-1.2690 |
1.1897 |
0.0000 |
|
1.6729 |
-0.4764 |
0.0000 |
O4 |
1.2690 |
-1.1897 |
0.0000 |
|
-1.6729 |
0.4764 |
0.0000 |
Cl5 |
1.2690 |
1.7682 |
0.0000 |
|
0.8637 |
1.9977 |
0.0000 |
Cl6 |
-1.2690 |
-1.7682 |
0.0000 |
|
-0.8637 |
-1.9977 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
O4 |
Cl5 |
Cl6 |
C1 |
|
1.5595 |
1.1751 |
2.4262 |
1.7616 |
2.7544 |
C2 |
1.5595 |
| 2.4262 |
1.1751 |
2.7544 |
1.7616 |
O3 |
1.1751 |
2.4262 |
| 3.4789 |
2.6031 |
2.9579 |
O4 |
2.4262 |
1.1751 |
3.4789 |
| 2.9579 |
2.6031 |
Cl5 |
1.7616 |
2.7544 |
2.6031 |
2.9579 |
| 4.3529 |
Cl6 |
2.7544 |
1.7616 |
2.9579 |
2.6031 |
4.3529 |
|
Maximum atom distance is 4.3529Å
between atoms Cl5 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
O4 |
124.459 |
|
C1 |
C2 |
Cl6 |
111.923 |
C2 |
C1 |
O3 |
124.459 |
|
C2 |
C1 |
Cl5 |
111.923 |
O3 |
C1 |
Cl5 |
123.617 |
|
O4 |
C2 |
Cl6 |
123.617 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.