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

HF/TZVP


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4913 0.5721 0.0000   0.6595 0.3658 0.0000
C2 -0.4913 -0.5721 0.0000   -0.6595 -0.3658 0.0000
Br3 -0.4913 2.2708 0.0000   2.1250 -0.9393 0.0000
Br4 0.4913 -2.2708 0.0000   -2.1250 0.9393 0.0000
H5 1.1057 0.5802 0.8826   0.7913 0.9659 0.8826
H6 1.1057 0.5802 -0.8826   0.7913 0.9659 -0.8826
H7 -1.1057 -0.5802 0.8826   -0.7913 -0.9659 0.8826
H8 -1.1057 -0.5802 -0.8826   -0.7913 -0.9659 -0.8826
Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 H5 H6 H7 H8
C1 1.5083 1.9624 2.8429 1.0754 1.0754 2.1581 2.1581
C2 1.5083 2.8429 1.9624 2.1581 2.1581 1.0754 1.0754
Br3 1.9624 2.8429 4.6467 2.4875 2.4875 3.0471 3.0471
Br4 2.8429 1.9624 4.6467 3.0471 3.0471 2.4875 2.4875
H5 1.0754 2.1581 2.4875 3.0471 1.7652 2.4973 3.0582
H6 1.0754 2.1581 2.4875 3.0471 1.7652 3.0582 2.4973
H7 2.1581 1.0754 3.0471 2.4875 2.4973 3.0582 1.7652
H8 2.1581 1.0754 3.0471 2.4875 3.0582 2.4973 1.7652
Maximum atom distance is 4.6467Å 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 109.294 C2 C1 Br3 109.294
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 112.204 C1 C2 H8 112.204
C2 C1 H5 112.204 C2 C1 H6 112.204
Br3 C1 H5 106.233 Br3 C1 H6 106.233
Br4 C2 H7 106.233 Br4 C2 H8 106.233
H5 C1 H6 110.316 H7 C2 H8 110.316

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