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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
PM3
Point group is C2h
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
-0.1504 |
0.7468 |
0.0000 |
| C2 |
0.1504 |
-0.7468 |
0.0000 |
| O3 |
-1.2626 |
1.2038 |
0.0000 |
| O4 |
1.2626 |
-1.2038 |
0.0000 |
| Cl5 |
1.2626 |
1.7624 |
0.0000 |
| Cl6 |
-1.2626 |
-1.7624 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
Cl5 |
Cl6 |
| C1 |
|
1.5236 |
1.2025 |
2.4086 |
1.7401 |
2.7447 |
| C2 |
1.5236 |
| 2.4086 |
1.2025 |
2.7447 |
1.7401 |
| O3 |
1.2025 |
2.4086 |
| 3.4890 |
2.5863 |
2.9662 |
| O4 |
2.4086 |
1.2025 |
3.4890 |
| 2.9662 |
2.5863 |
| Cl5 |
1.7401 |
2.7447 |
2.5863 |
2.9662 |
| 4.3361 |
| Cl6 |
2.7447 |
1.7401 |
2.9662 |
2.5863 |
4.3361 |
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Maximum atom distance is 4.3361Å
between atoms Cl5 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O4 |
123.719 |
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C1 |
C2 |
Cl6 |
114.321 |
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C2 |
C1 |
O3 |
123.719 |
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C2 |
C1 |
Cl5 |
114.321 |
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O3 |
C1 |
Cl5 |
121.960 |
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O4 |
C2 |
Cl6 |
121.960 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.