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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
MP2/CEP-31G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1814 |
0.7744 |
0.0000 |
|
0.7540 |
0.2533 |
0.0000 |
| C2 |
0.1814 |
-0.7744 |
0.0000 |
|
-0.7540 |
-0.2533 |
0.0000 |
| O3 |
-1.3394 |
1.2416 |
0.0000 |
|
1.7606 |
-0.4856 |
0.0000 |
| O4 |
1.3394 |
-1.2416 |
0.0000 |
|
-1.7606 |
0.4856 |
0.0000 |
| Cl5 |
1.3394 |
1.8458 |
0.0000 |
|
0.8647 |
2.1103 |
0.0000 |
| Cl6 |
-1.3394 |
-1.8458 |
0.0000 |
|
-0.8647 |
-2.1103 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
Cl5 |
Cl6 |
| C1 |
|
1.5908 |
1.2487 |
2.5253 |
1.8603 |
2.8647 |
| C2 |
1.5908 |
| 2.5253 |
1.2487 |
2.8647 |
1.8603 |
| O3 |
1.2487 |
2.5253 |
| 3.6527 |
2.7461 |
3.0874 |
| O4 |
2.5253 |
1.2487 |
3.6527 |
| 3.0874 |
2.7461 |
| Cl5 |
1.8603 |
2.8647 |
2.7461 |
3.0874 |
| 4.5611 |
| Cl6 |
2.8647 |
1.8603 |
3.0874 |
2.7461 |
4.5611 |
|
Maximum atom distance is 4.5611Å
between atoms Cl5 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O4 |
125.149 |
|
C1 |
C2 |
Cl6 |
111.984 |
|
C2 |
C1 |
O3 |
125.149 |
|
C2 |
C1 |
Cl5 |
111.984 |
|
O3 |
C1 |
Cl5 |
122.868 |
|
O4 |
C2 |
Cl6 |
122.868 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.