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

CISD/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.5730 -2.0290 0.0000   -1.9821 -0.7185 0.0000
C2 0.5985 -1.0668 0.0000   -1.1074 0.5196 0.0000
Br3 0.0000 0.7934 0.0000   0.7913 0.0575 0.0000
H4 1.2180 -1.1786 0.8840   -1.2638 1.1294 0.8840
H5 1.2180 -1.1786 -0.8840   -1.2638 1.1294 -0.8840
H6 -0.1989 -3.0547 0.0000   -3.0323 -0.4198 0.0000
H7 -1.1950 -1.8909 0.8824   -1.7994 -1.3289 0.8824
H8 -1.1950 -1.8909 -0.8824   -1.7994 -1.3289 -0.8824
Atom - Atom Distances (Å)
  C1 C2 Br3 H4 H5 H6 H7 H8
C1 1.5159 2.8799 2.1707 2.1707 1.0918 1.0884 1.0884
C2 1.5159 1.9541 1.0852 1.0852 2.1419 2.1620 2.1620
Br3 2.8799 1.9541 2.4806 2.4806 3.8533 3.0680 3.0680
H4 2.1707 1.0852 2.4806 1.7679 2.5117 2.5160 3.0741
H5 2.1707 1.0852 2.4806 1.7679 2.5117 3.0741 2.5160
H6 1.0918 2.1419 3.8533 2.5117 2.5117 1.7679 1.7679
H7 1.0884 2.1620 3.0680 2.5160 3.0741 1.7679 1.7649
H8 1.0884 2.1620 3.0680 3.0741 2.5160 1.7679 1.7649
Maximum atom distance is 3.8533Å 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 111.564
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 112.073 C1 C2 H5 112.073
C2 C1 H6 109.363 C2 C1 H7 111.170
C2 C1 H8 111.170 Br3 C2 H4 105.836
Br3 C2 H5 105.836 H4 C2 H5 109.084
H6 C1 H7 108.357 H6 C1 H8 108.357
H7 C1 H8 108.337

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