|
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 Cl2O (Dichlorine monoxide)
1A1 C2V
1910171554
InChI=1S/Cl2O/c1-3-2 INChIKey=RCJVRSBWZCNNQT-UHFFFAOYSA-N
B3LYP/SDD
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
O1 |
0.0000 |
0.0000 |
0.8326 |
|
0.8326 |
0.0000 |
0.0000 |
Cl2 |
0.0000 |
1.5320 |
-0.1959 |
|
-0.1959 |
0.0000 |
1.5320 |
Cl3 |
0.0000 |
-1.5320 |
-0.1959 |
|
-0.1959 |
0.0000 |
-1.5320 |
Atom - Atom Distances (Å)
|
O1 |
Cl2 |
Cl3 |
O1 |
| 1.8452 |
1.8452 |
Cl2 |
1.8452 |
| 3.0640 |
Cl3 |
1.8452 |
3.0640 |
|
Maximum atom distance is 3.0640Å
between atoms Cl2 and Cl3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Cl2 |
O1 |
Cl3 |
112.247 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.