|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for ClCOClCO (Oxalyl chloride)
1AG C2H
1910171554
InChI=1S/C2Cl2O2/c3-1(5)2(4)6 INChIKey=CTSLXHKWHWQRSH-UHFFFAOYSA-N
QCISD/6-31G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.1798 |
0.7475 |
0.0000 |
|
0.7275 |
0.2486 |
0.0000 |
| C2 |
0.1798 |
-0.7475 |
0.0000 |
|
-0.7275 |
-0.2486 |
0.0000 |
| O3 |
-1.3167 |
1.1903 |
0.0000 |
|
1.7105 |
-0.4743 |
0.0000 |
| O4 |
1.3167 |
-1.1903 |
0.0000 |
|
-1.7105 |
0.4743 |
0.0000 |
| Cl5 |
1.3167 |
1.8490 |
0.0000 |
|
0.8560 |
2.1023 |
0.0000 |
| Cl6 |
-1.3167 |
-1.8490 |
0.0000 |
|
-0.8560 |
-2.1023 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
Cl5 |
Cl6 |
| C1 |
|
1.5377 |
1.2201 |
2.4484 |
1.8582 |
2.8345 |
| C2 |
1.5377 |
| 2.4484 |
1.2201 |
2.8345 |
1.8582 |
| O3 |
1.2201 |
2.4484 |
| 3.5500 |
2.7146 |
3.0393 |
| O4 |
2.4484 |
1.2201 |
3.5500 |
| 3.0393 |
2.7146 |
| Cl5 |
1.8582 |
2.8345 |
2.7146 |
3.0393 |
| 4.5398 |
| Cl6 |
2.8345 |
1.8582 |
3.0393 |
2.7146 |
4.5398 |
|
Maximum atom distance is 4.5398Å
between atoms Cl5 and Cl6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
O4 |
124.803 |
|
C1 |
C2 |
Cl6 |
112.829 |
|
C2 |
C1 |
O3 |
124.803 |
|
C2 |
C1 |
Cl5 |
112.829 |
|
O3 |
C1 |
Cl5 |
122.368 |
|
O4 |
C2 |
Cl6 |
122.368 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.