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 CHBrCHBr (Ethene, 1,2-dibromo-, (Z)-) 1A1 C2

1910171554
InChI=1S/C2H2Br2/c3-1-2-4/h1-2H/b2-1- INChIKey=UWTUEMKLYAGTNQ-UPHRSURJSA-N

PBEPBEultrafine/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6700 1.2707   1.2707 0.0000 0.6700
C2 0.0000 -0.6700 1.2707   1.2707 0.0000 -0.6700
Br3 0.0000 1.7400 -0.2808   -0.2808 0.0000 1.7400
Br4 0.0000 -1.7400 -0.2808   -0.2808 0.0000 -1.7400
H5 0.0000 1.2367 2.2046   2.2046 0.0000 1.2367
H6 0.0000 -1.2367 2.2046   2.2046 0.0000 -1.2367
Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 H5 H6
C1 1.3399 1.8847 2.8662 1.0924 2.1231
C2 1.3399 2.8662 1.8847 2.1231 1.0924
Br3 1.8847 2.8662 3.4801 2.5359 3.8779
Br4 2.8662 1.8847 3.4801 3.8779 2.5359
H5 1.0924 2.1231 2.5359 3.8779 2.4733
H6 2.1231 1.0924 3.8779 2.5359 2.4733
Maximum atom distance is 3.8779Å between atoms Br3 and H6.
picture of Ethene, 1,2-dibromo-, (Z)-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 Br4 124.594 C2 C1 Br3 124.594
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 121.249 C2 C1 H5 121.249
Br3 C1 H5 114.157 Br4 C2 H6 114.157

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