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Geometry for CH2BrCH2Cl (1-bromo-2-chloroethane) 1A' CS

1910171554
InChI=1S/C2H4BrCl/c3-1-2-4/h1-2H2 INChIKey=IBYHHJPAARCAIE-UHFFFAOYSA-N

B3LYPultrafine/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6499 0.0000   0.1890 0.6219 0.0000
C2 1.2409 -0.2161 0.0000   1.1244 -0.5676 0.0000
Br3 -1.6005 -0.5189 0.0000   -1.6822 -0.0310 0.0000
Cl4 2.7120 0.8645 0.0000   2.8462 0.0385 0.0000
H5 -0.0724 1.2678 0.8983   0.2994 1.2340 0.8983
H6 -0.0724 1.2678 -0.8983   0.2994 1.2340 -0.8983
H7 1.3074 -0.8377 0.8971   1.0073 -1.1817 0.8971
H8 1.3074 -0.8377 -0.8971   1.0073 -1.1817 -0.8971
Atom - Atom Distances (Å)
  C1 C2 Br3 Cl4 H5 H6 H7 H8
C1 1.5132 1.9819 2.7204 1.0927 1.0927 2.1742 2.1742
C2 1.5132 2.8575 1.8254 2.1757 2.1757 1.0934 1.0934
Br3 1.9819 2.8575 4.5289 2.5168 2.5168 3.0598 3.0598
Cl4 2.7204 1.8254 4.5289 2.9533 2.9533 2.3823 2.3823
H5 1.0927 2.1757 2.5168 2.9533 1.7967 2.5173 3.0920
H6 1.0927 2.1757 2.5168 2.9533 1.7967 3.0920 2.5173
H7 2.1742 1.0934 3.0598 2.3823 2.5173 3.0920 1.7942
H8 2.1742 1.0934 3.0598 2.3823 3.0920 2.5173 1.7942
Maximum atom distance is 4.5289Å between atoms Br3 and Cl4.
picture of 1-bromo-2-chloroethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 Cl4 108.787 C2 C1 Br3 108.948
C2 C1 Cl4 39.437
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 112.042 C1 C2 H8 112.042
C2 C1 H6 112.206 Br3 C1 H5 106.257
Br3 C1 H6 106.257 Cl4 C2 H7 106.708
Cl4 C2 H8 106.708 H5 C1 H6 110.600
H7 C2 H8 110.255

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