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 COBr2 (Carbonic dibromide) 1A1 C2V

1910171554
InChI=1S/CBr2O/c2-1(3)4 INChIKey=MOIPGXQKZSZOQX-UHFFFAOYSA-N

MP3/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7857   0.7857 0.0000 0.0000
O2 0.0000 0.0000 1.9610   1.9610 0.0000 0.0000
Br3 0.0000 1.6052 -0.2915   -0.2915 0.0000 1.6052
Br4 0.0000 -1.6052 -0.2915   -0.2915 0.0000 -1.6052
Atom - Atom Distances (Å)
  C1 O2 Br3 Br4
C1 1.1753 1.9331 1.9331
O2 1.1753 2.7659 2.7659
Br3 1.9331 2.7659 3.2104
Br4 1.9331 2.7659 3.2104
Maximum atom distance is 3.2104Å between atoms Br3 and Br4.
picture of Carbonic dibromide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 Br3 123.862 O2 C1 Br4 123.862
Br3 C1 Br4 112.276

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