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 C2Br4 (tetrabromoethene) 1AG D2H

1910171554
InChI=1S/C2Br4/c3-1(4)2(5)6 INChIKey=OVRRJBSHBOXFQE-UHFFFAOYSA-N

B3LYP/6-311+G(3df,2p)


Point group is D2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.6683   0.6683 0.0000 0.0000
C2 0.0000 0.0000 -0.6683   -0.6683 0.0000 0.0000
Br3 0.0000 1.5872 1.6971   1.6971 1.5872 0.0000
Br4 0.0000 -1.5872 1.6971   1.6971 -1.5872 0.0000
Br5 0.0000 -1.5872 -1.6971   -1.6971 -1.5872 0.0000
Br6 0.0000 1.5872 -1.6971   -1.6971 1.5872 0.0000
Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 Br5 Br6
C1 1.3366 1.8914 1.8914 2.8485 2.8485
C2 1.3366 2.8485 2.8485 1.8914 1.8914
Br3 1.8914 2.8485 3.1743 4.6472 3.3941
Br4 1.8914 2.8485 3.1743 3.3941 4.6472
Br5 2.8485 1.8914 4.6472 3.3941 3.1743
Br6 2.8485 1.8914 3.3941 4.6472 3.1743
Maximum atom distance is 4.6472Å between atoms Br3 and Br5.
picture of tetrabromoethene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 Br5 122.950 C1 C2 Br6 122.950
C2 C1 Br3 122.950 C2 C1 Br4 122.950
Br3 C1 Br4 114.099 Br5 C2 Br6 114.099

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