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

B3LYPultrafine/3-21G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.5017 0.5644 0.0000   0.4507 0.6060 0.0000
C2 -0.5017 -0.5644 0.0000   -0.4507 -0.6060 0.0000
Br3 -0.5017 2.3094 0.0000   2.3632 -0.0219 0.0000
Br4 0.5017 -2.3094 0.0000   -2.3632 0.0219 0.0000
H5 1.1190 0.5669 0.8953   0.3276 1.2109 0.8953
H6 1.1190 0.5669 -0.8953   0.3276 1.2109 -0.8953
H7 -1.1190 -0.5669 0.8953   -0.3276 -1.2109 0.8953
H8 -1.1190 -0.5669 -0.8953   -0.3276 -1.2109 -0.8953
Atom - Atom Distances (Å)
  C1 C2 Br3 Br4 H5 H6 H7 H8
C1 1.5104 2.0129 2.8738 1.0875 1.0875 2.1699 2.1699
C2 1.5104 2.8738 2.0129 2.1699 2.1699 1.0875 1.0875
Br3 2.0129 2.8738 4.7265 2.5426 2.5426 3.0750 3.0750
Br4 2.8738 2.0129 4.7265 3.0750 3.0750 2.5426 2.5426
H5 1.0875 2.1699 2.5426 3.0750 1.7906 2.5088 3.0823
H6 1.0875 2.1699 2.5426 3.0750 1.7906 3.0823 2.5088
H7 2.1699 1.0875 3.0750 2.5426 2.5088 3.0823 1.7906
H8 2.1699 1.0875 3.0750 2.5426 3.0823 2.5088 1.7906
Maximum atom distance is 4.7265Å 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 108.464 C2 C1 Br3 108.464
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 112.259 C1 C2 H8 112.259
C2 C1 H5 112.259 C2 C1 H6 112.259
Br3 C1 H5 106.322 Br3 C1 H6 106.322
Br4 C2 H7 106.322 Br4 C2 H8 106.322
H5 C1 H6 110.829 H7 C2 H8 110.829

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