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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

PBEPBEultrafine/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6496 0.0000   0.1892 0.6214 0.0000
C2 1.2380 -0.2152 0.0000   1.1216 -0.5665 0.0000
Br3 -1.5974 -0.5188 0.0000   -1.6792 -0.0309 0.0000
Cl4 2.7073 0.8642 0.0000   2.8416 0.0381 0.0000
H5 -0.0726 1.2704 0.8982   0.3007 1.2365 0.8982
H6 -0.0726 1.2704 -0.8982   0.3007 1.2365 -0.8982
H7 1.3009 -0.8414 0.8964   0.9993 -1.1838 0.8964
H8 1.3009 -0.8414 -0.8964   0.9993 -1.1838 -0.8964
Atom - Atom Distances (Å)
  C1 C2 Br3 Cl4 H5 H6 H7 H8
C1 1.5101 1.9790 2.7158 1.0944 1.0944 2.1722 2.1722
C2 1.5101 2.8515 1.8233 2.1752 2.1752 1.0952 1.0952
Br3 1.9790 2.8515 4.5214 2.5166 2.5166 3.0508 3.0508
Cl4 2.7158 1.8233 4.5214 2.9495 2.9495 2.3855 2.3855
H5 1.0944 2.1752 2.5166 2.9495 1.7965 2.5191 3.0930
H6 1.0944 2.1752 2.5166 2.9495 1.7965 3.0930 2.5191
H7 2.1722 1.0952 3.0508 2.3855 2.5191 3.0930 1.7928
H8 2.1722 1.0952 3.0508 2.3855 3.0930 2.5191 1.7928
Maximum atom distance is 4.5214Å 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 108.759 C2 C1 Br3 108.882
C2 C1 Cl4 39.471
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 111.992 C1 C2 H8 111.992
C2 C1 H6 112.288 Br3 C1 H5 106.344
Br3 C1 H6 106.344 Cl4 C2 H7 106.989
Cl4 C2 H8 106.989 H5 C1 H6 110.330
H7 C2 H8 109.862

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