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 C2H5Br (Ethyl bromide) 1A' CS

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

CID/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.5727 -2.0281 0.0000   -2.0647 -0.4223 0.0000
C2 0.5981 -1.0655 0.0000   -1.0187 0.6747 0.0000
Br3 0.0000 0.7929 0.0000   0.7908 -0.0582 0.0000
H4 1.2177 -1.1778 0.8836   -1.0853 1.3008 0.8836
H5 1.2177 -1.1778 -0.8836   -1.0853 1.3008 -0.8836
H6 -0.1986 -3.0536 0.0000   -3.0599 0.0260 0.0000
H7 -1.1947 -1.8903 0.8822   -1.9729 -1.0527 0.8822
H8 -1.1947 -1.8903 -0.8822   -1.9729 -1.0527 -0.8822
Atom - Atom Distances (Å)
  C1 C2 Br3 H4 H5 H6 H7 H8
C1 1.5157 2.8786 2.1700 2.1700 1.0915 1.0882 1.0882
C2 1.5157 1.9523 1.0850 1.0850 2.1418 2.1616 2.1616
Br3 2.8786 1.9523 2.4793 2.4793 3.8516 3.0668 3.0668
H4 2.1700 1.0850 2.4793 1.7672 2.5110 2.5153 3.0732
H5 2.1700 1.0850 2.4793 1.7672 2.5110 3.0732 2.5153
H6 1.0915 2.1418 3.8516 2.5110 2.5110 1.7673 1.7673
H7 1.0882 2.1616 3.0668 2.5153 3.0732 1.7673 1.7643
H8 1.0882 2.1616 3.0668 3.0732 2.5153 1.7673 1.7643
Maximum atom distance is 3.8516Å 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 111.587
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 112.045 C1 C2 H5 112.045
C2 C1 H6 109.388 C2 C1 H7 111.167
C2 C1 H8 111.167 Br3 C2 H4 105.871
Br3 C2 H5 105.871 H4 C2 H5 109.053
H6 C1 H7 108.351 H6 C1 H8 108.351
H7 C1 H8 108.329

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