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

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

HF/daug-cc-pVTZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4898 0.5731 0.0000   0.6602 0.3640 0.0000
C2 -0.4898 -0.5731 0.0000   -0.6602 -0.3640 0.0000
Br3 -0.4898 2.2662 0.0000   2.1206 -0.9375 0.0000
Br4 0.4898 -2.2662 0.0000   -2.1206 0.9375 0.0000
H5 1.1045 0.5811 0.8815   0.7922 0.9644 0.8815
H6 1.1045 0.5811 -0.8815   0.7922 0.9644 -0.8815
H7 -1.1045 -0.5811 0.8815   -0.7922 -0.9644 0.8815
H8 -1.1045 -0.5811 -0.8815   -0.7922 -0.9644 -0.8815
Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 H5 H6 H7 H8
C1 1.5078 1.9561 2.8393 1.0747 1.0747 2.1566 2.1566
C2 1.5078 2.8393 1.9561 2.1566 2.1566 1.0747 1.0747
Br3 1.9561 2.8393 4.6371 2.4817 2.4817 3.0434 3.0434
Br4 2.8393 1.9561 4.6371 3.0434 3.0434 2.4817 2.4817
H5 1.0747 2.1566 2.4817 3.0434 1.7629 2.4961 3.0559
H6 1.0747 2.1566 2.4817 3.0434 1.7629 3.0559 2.4961
H7 2.1566 1.0747 3.0434 2.4817 2.4961 3.0559 1.7629
H8 2.1566 1.0747 3.0434 2.4817 3.0559 2.4961 1.7629
Maximum atom distance is 4.6371Å 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 109.425 C2 C1 Br3 109.425
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 112.164 C1 C2 H8 112.164
C2 C1 H5 112.164 C2 C1 H6 112.164
Br3 C1 H5 106.263 Br3 C1 H6 106.263
Br4 C2 H7 106.263 Br4 C2 H8 106.263
H5 C1 H6 110.216 H7 C2 H8 110.216

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