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Geometry for C2H5Br (Ethyl bromide) 1A' CS

1910171554
InChI=1S/C2H5Br/c1-2-3/h2H2,1H3 INChIKey=RDHPKYGYEGBMSE-UHFFFAOYSA-N

B3LYP/LANL2DZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.5834 -2.0846 0.0000   -2.0398 -0.7248 0.0000
C2 0.6129 -1.1357 0.0000   -1.1750 0.5337 0.0000
Br3 0.0000 0.8222 0.0000   0.8203 0.0563 0.0000
H4 1.2293 -1.2265 0.8961   -1.3079 1.1424 0.8961
H5 1.2293 -1.2265 -0.8961   -1.3079 1.1424 -0.8961
H6 -0.2219 -3.1241 0.0000   -3.1015 -0.4354 0.0000
H7 -1.2070 -1.9394 0.8885   -1.8522 -1.3370 0.8885
H8 -1.2070 -1.9394 -0.8885   -1.8522 -1.3370 -0.8885
Atom - Atom Distances (Å)
  C1 C2 Br3 H4 H5 H6 H7 H8
C1 1.5270 2.9648 2.1966 2.1966 1.1005 1.0952 1.0952
C2 1.5270 2.0516 1.0914 1.0914 2.1565 2.1789 2.1789
Br3 2.9648 2.0516 2.5518 2.5518 3.9525 3.1421 3.1421
H4 2.1966 1.0914 2.5518 1.7922 2.5513 2.5384 3.1029
H5 2.1966 1.0914 2.5518 1.7922 2.5513 3.1029 2.5384
H6 1.1005 2.1565 3.9525 2.5513 2.5513 1.7785 1.7785
H7 1.0952 2.1789 3.1421 2.5384 3.1029 1.7785 1.7770
H8 1.0952 2.1789 3.1421 3.1029 2.5384 1.7785 1.7770
Maximum atom distance is 3.9525Å between atoms Br3 and H6.
picture of Ethyl bromide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 Br3 111.040
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 112.998 C1 C2 H5 112.998
C2 C1 H6 109.247 C2 C1 H7 111.327
C2 C1 H8 111.327 Br3 C2 H4 104.369
Br3 C2 H5 104.369 H4 C2 H5 110.383
H6 C1 H7 108.197 H6 C1 H8 108.197
H7 C1 H8 108.443

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