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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

B3LYPultrafine/aug-cc-pVTZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4938 0.5670 0.0000   0.4555 0.5982 0.0000
C2 -0.4938 -0.5670 0.0000   -0.4555 -0.5982 0.0000
Br3 -0.4938 2.2829 0.0000   2.3356 -0.0223 0.0000
Br4 0.4938 -2.2829 0.0000   -2.3356 0.0223 0.0000
H5 1.1127 0.5798 0.8896   0.3430 1.2069 0.8896
H6 1.1127 0.5798 -0.8896   0.3430 1.2069 -0.8896
H7 -1.1127 -0.5798 0.8896   -0.3430 -1.2069 0.8896
H8 -1.1127 -0.5798 -0.8896   -0.3430 -1.2069 -0.8896
Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 H5 H6 H7 H8
C1 1.5037 1.9798 2.8499 1.0838 1.0838 2.1650 2.1650
C2 1.5037 2.8499 1.9798 2.1650 2.1650 1.0838 1.0838
Br3 1.9798 2.8499 4.6713 2.5045 2.5045 3.0609 3.0609
Br4 2.8499 1.9798 4.6713 3.0609 3.0609 2.5045 2.5045
H5 1.0838 2.1650 2.5045 3.0609 1.7792 2.5094 3.0761
H6 1.0838 2.1650 2.5045 3.0609 1.7792 3.0761 2.5094
H7 2.1650 1.0838 3.0609 2.5045 2.5094 3.0761 1.7792
H8 2.1650 1.0838 3.0609 2.5045 3.0761 2.5094 1.7792
Maximum atom distance is 4.6713Å 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 109.026 C2 C1 Br3 109.026
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 112.580 C1 C2 H8 112.580
C2 C1 H5 112.580 C2 C1 H6 112.580
Br3 C1 H5 105.938 Br3 C1 H6 105.938
Br4 C2 H7 105.938 Br4 C2 H8 105.938
H5 C1 H6 110.333 H7 C2 H8 110.333

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