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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

mPW1PW91/aug-cc-pVTZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4906 0.5676 0.0000   0.6555 0.3649 0.0000
C2 -0.4906 -0.5676 0.0000   -0.6555 -0.3649 0.0000
Br3 -0.4906 2.2561 0.0000   2.1091 -0.9393 0.0000
Br4 0.4906 -2.2561 0.0000   -2.1091 0.9393 0.0000
H5 1.1119 0.5746 0.8889   0.7888 0.9717 0.8889
H6 1.1119 0.5746 -0.8889   0.7888 0.9717 -0.8889
H7 -1.1119 -0.5746 0.8889   -0.7888 -0.9717 0.8889
H8 -1.1119 -0.5746 -0.8889   -0.7888 -0.9717 -0.8889
Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 H5 H6 H7 H8
C1 1.5004 1.9529 2.8237 1.0845 1.0845 2.1593 2.1593
C2 1.5004 2.8237 1.9529 2.1593 2.1593 1.0845 1.0845
Br3 1.9529 2.8237 4.6177 2.4871 2.4871 3.0314 3.0314
Br4 2.8237 1.9529 4.6177 3.0314 3.0314 2.4871 2.4871
H5 1.0845 2.1593 2.4871 3.0314 1.7777 2.5032 3.0702
H6 1.0845 2.1593 2.4871 3.0314 1.7777 3.0702 2.5032
H7 2.1593 1.0845 3.0314 2.4871 2.5032 3.0702 1.7777
H8 2.1593 1.0845 3.0314 2.4871 3.0702 2.5032 1.7777
Maximum atom distance is 4.6177Å 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 109.002 C2 C1 Br3 109.002
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 112.307 C1 C2 H8 112.307
C2 C1 H5 112.307 C2 C1 H6 112.307
Br3 C1 H5 106.391 Br3 C1 H6 106.391
Br4 C2 H7 106.391 Br4 C2 H8 106.391
H5 C1 H6 110.091 H7 C2 H8 110.091

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