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

QCISD/cc-pVDZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4935 0.5783 0.0000   0.6661 0.3664 0.0000
C2 -0.4935 -0.5783 0.0000   -0.6661 -0.3664 0.0000
Br3 -0.4935 2.2745 0.0000   2.1277 -0.9431 0.0000
Br4 0.4935 -2.2745 0.0000   -2.1277 0.9431 0.0000
H5 1.1258 0.5750 0.9000   0.7908 0.9863 0.9000
H6 1.1258 0.5750 -0.9000   0.7908 0.9863 -0.9000
H7 -1.1258 -0.5750 0.9000   -0.7908 -0.9863 0.9000
H8 -1.1258 -0.5750 -0.9000   -0.7908 -0.9863 -0.9000
Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 H5 H6 H7 H8
C1 1.5205 1.9625 2.8528 1.0999 1.0999 2.1823 2.1823
C2 1.5205 2.8528 1.9625 2.1823 2.1823 1.0999 1.0999
Br3 1.9625 2.8528 4.6548 2.5140 2.5140 3.0544 3.0544
Br4 2.8528 1.9625 4.6548 3.0544 3.0544 2.5140 2.5140
H5 1.0999 2.1823 2.5140 3.0544 1.8000 2.5284 3.1037
H6 1.0999 2.1823 2.5140 3.0544 1.8000 3.1037 2.5284
H7 2.1823 1.0999 3.0544 2.5140 2.5284 3.1037 1.8000
H8 2.1823 1.0999 3.0544 2.5140 3.1037 2.5284 1.8000
Maximum atom distance is 4.6548Å 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 109.326 C2 C1 Br3 109.326
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 111.772 C1 C2 H8 111.772
C2 C1 H5 111.772 C2 C1 H6 111.772
Br3 C1 H5 106.959 Br3 C1 H6 106.959
Br4 C2 H7 106.959 Br4 C2 H8 106.959
H5 C1 H6 109.819 H7 C2 H8 109.819

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