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

B97D3/aug-cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6649 1.2480   1.2480 0.0000 0.6649
C2 0.0000 -0.6649 1.2480   1.2480 0.0000 -0.6649
Br3 0.0000 1.7780 -0.2763   -0.2763 0.0000 1.7780
Br4 0.0000 -1.7780 -0.2763   -0.2763 0.0000 -1.7780
H5 0.0000 1.2172 2.1808   2.1808 0.0000 1.2172
H6 0.0000 -1.2172 2.1808   2.1808 0.0000 -1.2172
Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 H5 H6
C1 1.3297 1.8875 2.8794 1.0840 2.1005
C2 1.3297 2.8794 1.8875 2.1005 1.0840
Br3 1.8875 2.8794 3.5560 2.5202 3.8740
Br4 2.8794 1.8875 3.5560 3.8740 2.5202
H5 1.0840 2.1005 2.5202 3.8740 2.4343
H6 2.1005 1.0840 3.8740 2.5202 2.4343
Maximum atom distance is 3.8740Å 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 126.140 C2 C1 Br3 126.140
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 120.630 C2 C1 H5 120.630
Br3 C1 H5 113.230 Br4 C2 H6 113.230

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