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

MP2/3-21G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.5040 0.5747 0.0000   0.6658 0.3755 0.0000
C2 -0.5040 -0.5747 0.0000   -0.6658 -0.3755 0.0000
Br3 -0.5040 2.2703 0.0000   2.1188 -0.9586 0.0000
Br4 0.5040 -2.2703 0.0000   -2.1188 0.9586 0.0000
H5 1.1226 0.5667 0.8968   0.7847 0.9826 0.8968
H6 1.1226 0.5667 -0.8968   0.7847 0.9826 -0.8968
H7 -1.1226 -0.5667 0.8968   -0.7847 -0.9826 0.8968
H8 -1.1226 -0.5667 -0.8968   -0.7847 -0.9826 -0.8968
Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 H5 H6 H7 H8
C1 1.5288 1.9726 2.8450 1.0895 1.0895 2.1801 2.1801
C2 1.5288 2.8450 1.9726 2.1801 2.1801 1.0895 1.0895
Br3 1.9726 2.8450 4.6512 2.5204 2.5204 3.0390 3.0390
Br4 2.8450 1.9726 4.6512 3.0390 3.0390 2.5204 2.5204
H5 1.0895 2.1801 2.5204 3.0390 1.7937 2.5150 3.0891
H6 1.0895 2.1801 2.5204 3.0390 1.7937 3.0891 2.5150
H7 2.1801 1.0895 3.0390 2.5204 2.5150 3.0891 1.7937
H8 2.1801 1.0895 3.0390 2.5204 3.0891 2.5150 1.7937
Maximum atom distance is 4.6512Å 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 108.023 C2 C1 Br3 108.023
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 111.641 C1 C2 H8 111.641
C2 C1 H5 111.641 C2 C1 H6 111.641
Br3 C1 H5 107.246 Br3 C1 H6 107.246
Br4 C2 H7 107.246 Br4 C2 H8 107.246
H5 C1 H6 110.803 H7 C2 H8 110.803

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