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

PBE1PBE/6-311G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4910 0.5691 0.0000   0.4576 0.5963 0.0000
C2 -0.4910 -0.5691 0.0000   -0.4576 -0.5963 0.0000
Br3 -0.4910 2.2592 0.0000   2.3118 -0.0224 0.0000
Br4 0.4910 -2.2592 0.0000   -2.3118 0.0224 0.0000
H5 1.1163 0.5725 0.8901   0.3341 1.2093 0.8901
H6 1.1163 0.5725 -0.8901   0.3341 1.2093 -0.8901
H7 -1.1163 -0.5725 0.8901   -0.3341 -1.2093 0.8901
H8 -1.1163 -0.5725 -0.8901   -0.3341 -1.2093 -0.8901
Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 H5 H6 H7 H8
C1 1.5032 1.9547 2.8283 1.0878 1.0878 2.1631 2.1631
C2 1.5032 2.8283 1.9547 2.1631 2.1631 1.0878 1.0878
Br3 1.9547 2.8283 4.6239 2.4941 2.4941 3.0335 3.0335
Br4 2.8283 1.9547 4.6239 3.0335 3.0335 2.4941 2.4941
H5 1.0878 2.1631 2.4941 3.0335 1.7803 2.5092 3.0766
H6 1.0878 2.1631 2.4941 3.0335 1.7803 3.0766 2.5092
H7 2.1631 1.0878 3.0335 2.4941 2.5092 3.0766 1.7803
H8 2.1631 1.0878 3.0335 2.4941 3.0766 2.5092 1.7803
Maximum atom distance is 4.6239Å 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 109.054 C2 C1 Br3 109.054
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 112.205 C1 C2 H8 112.205
C2 C1 H5 112.205 C2 C1 H6 112.205
Br3 C1 H5 106.623 Br3 C1 H6 106.623
Br4 C2 H7 106.623 Br4 C2 H8 106.623
H5 C1 H6 109.822 H7 C2 H8 109.822

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