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 CH2BrCH2Br (Ethane, 1,2-dibromo-) 1Ag C2H

1910171554
InChI=1S/C2H4Br2/c3-1-2-4/h1-2H2 INChIKey=PAAZPARNPHGIKF-UHFFFAOYSA-N

B3LYPultrafine/cc-pVTZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4936 0.5674 0.0000   0.6554 0.3688 0.0000
C2 -0.4936 -0.5674 0.0000   -0.6554 -0.3688 0.0000
Br3 -0.4936 2.2834 0.0000   2.1366 -0.9446 0.0000
Br4 0.4936 -2.2834 0.0000   -2.1366 0.9446 0.0000
H5 1.1128 0.5799 0.8895   0.7927 0.9728 0.8895
H6 1.1128 0.5799 -0.8895   0.7927 0.9728 -0.8895
H7 -1.1128 -0.5799 0.8895   -0.7927 -0.9728 0.8895
H8 -1.1128 -0.5799 -0.8895   -0.7927 -0.9728 -0.8895
Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 H5 H6 H7 H8
C1 1.5041 1.9796 2.8508 1.0839 1.0839 2.1652 2.1652
C2 1.5041 2.8508 1.9796 2.1652 2.1652 1.0839 1.0839
Br3 1.9796 2.8508 4.6722 2.5047 2.5047 3.0615 3.0615
Br4 2.8508 1.9796 4.6722 3.0615 3.0615 2.5047 2.5047
H5 1.0839 2.1652 2.5047 3.0615 1.7790 2.5097 3.0763
H6 1.0839 2.1652 2.5047 3.0615 1.7790 3.0763 2.5097
H7 2.1652 1.0839 3.0615 2.5047 2.5097 3.0763 1.7790
H8 2.1652 1.0839 3.0615 2.5047 3.0763 2.5097 1.7790
Maximum atom distance is 4.6722Å between atoms Br3 and Br4.
picture of Ethane, 1,2-dibromo-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 Br4 109.072 C2 C1 Br3 109.072
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 112.560 C1 C2 H8 112.560
C2 C1 H5 112.560 C2 C1 H6 112.560
Br3 C1 H5 105.957 Br3 C1 H6 105.957
Br4 C2 H7 105.957 Br4 C2 H8 105.957
H5 C1 H6 110.296 H7 C2 H8 110.296

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