return to home page 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 ClOOCl (Dichlorine dioxide) 1A C2

1910171554
InChI=1S/Cl2O2/c1-3-4-2 INChIKey=MAYPHUUCLRDEAZ-UHFFFAOYSA-N

B1B95/STO-3G


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.3462 0.5897 0.8591   0.5258 0.8591 0.4371
O2 -0.3462 -0.5897 0.8591   -0.5258 0.8591 -0.4371
Cl3 -0.3462 1.7451 -0.4043   1.7782 -0.4043 -0.0591
Cl4 0.3462 -1.7451 -0.4043   -1.7782 -0.4043 0.0591
Atom - Atom Distances (Å)
  O1 O2 Cl3 Cl4
O1 1.3676 1.8468 2.6547
O2 1.3676 2.6547 1.8468
Cl3 1.8468 2.6547 3.5583
Cl4 2.6547 1.8468 3.5583
Maximum atom distance is 3.5583Å between atoms Cl3 and Cl4.
picture of Dichlorine dioxide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 O2 Cl4 110.466 O2 O1 Cl3 110.466

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.