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Geometry for CH2BrCH2Br (Ethane, 1,2-dibromo-) 1A C2

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

G4
This model chemistry uses a geometry from B3LYP/6-31G(2df,p)


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3067 0.6919 1.1903   0.6361 1.1903 0.4102
C2 -0.3067 -0.6919 1.1903   -0.6361 1.1903 -0.4102
Br3 -0.3067 1.7768 -0.2963   1.8028 -0.2963 -0.0279
Br4 0.3067 -1.7768 -0.2963   -1.8028 -0.2963 0.0279
H5 0.0164 1.2216 2.1001   1.2043 2.1001 0.2054
H6 1.3935 0.6504 1.1268   0.4268 1.1268 1.4774
H7 -0.0164 -1.2216 2.1001   -1.2043 2.1001 -0.2054
H8 -1.3935 -0.6504 1.1268   -0.4268 1.1268 -1.4774
Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 H5 H6 H7 H8
C1 1.5138 1.9399 2.8817 1.0921 1.0894 2.1433 2.1672
C2 1.5138 2.8817 1.9399 2.1433 2.1672 1.0921 1.0894
Br3 1.9399 2.8817 3.6061 2.4810 2.4869 3.8493 3.0162
Br4 2.8817 1.9399 3.6061 3.8493 3.0162 2.4810 2.4869
H5 1.0921 2.1433 2.4810 3.8493 1.7805 2.4434 2.5376
H6 1.0894 2.1672 2.4869 3.0162 1.7805 2.5376 3.0756
H7 2.1433 1.0921 3.8493 2.4810 2.4434 2.5376 1.7805
H8 2.1672 1.0894 3.0162 2.4869 2.5376 3.0756 1.7805
Maximum atom distance is 3.8493Å between atoms Br3 and H7.
picture of Ethane, 1,2-dibromo-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 Br4 113.223 C2 C1 Br3 113.223
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.572 C1 C2 H8 112.296
C2 C1 H5 109.572 C2 C1 H6 112.296
Br3 C1 H5 105.390 Br3 C1 H6 106.309
Br4 C2 H7 105.390 Br4 C2 H8 106.309
H5 C1 H6 109.771 H7 C2 H8 109.771

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