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

B3LYPultrafine/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.5731 -2.0519 0.0000   -2.0877 -0.4243 0.0000
C2 0.5979 -1.0874 0.0000   -1.0417 0.6744 0.0000
Br3 0.0000 0.8037 0.0000   0.8016 -0.0577 0.0000
H4 1.2193 -1.1857 0.8901   -1.0951 1.3012 0.8901
H5 1.2193 -1.1857 -0.8901   -1.0951 1.3012 -0.8901
H6 -0.1895 -3.0802 0.0000   -3.0859 0.0322 0.0000
H7 -1.1990 -1.9203 0.8868   -2.0014 -1.0580 0.8868
H8 -1.1990 -1.9203 -0.8868   -2.0014 -1.0580 -0.8868
Atom - Atom Distances (Å)
  C1 C2 Br3 H4 H5 H6 H7 H8
C1 1.5170 2.9125 2.1806 2.1806 1.0975 1.0934 1.0934
C2 1.5170 1.9833 1.0900 1.0900 2.1427 2.1700 2.1700
Br3 2.9125 1.9833 2.4973 2.4973 3.8885 3.1055 3.1055
H4 2.1806 1.0900 2.4973 1.7802 2.5231 2.5273 3.0895
H5 2.1806 1.0900 2.4973 1.7802 2.5231 3.0895 2.5273
H6 1.0975 2.1427 3.8885 2.5231 2.5231 1.7751 1.7751
H7 1.0934 2.1700 3.1055 2.5273 3.0895 1.7751 1.7736
H8 1.0934 2.1700 3.1055 3.0895 2.5273 1.7751 1.7736
Maximum atom distance is 3.8885Å 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 111.932
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 112.503 C1 C2 H5 112.503
C2 C1 H6 109.020 C2 C1 H7 111.430
C2 C1 H8 111.430 Br3 C2 H4 104.940
Br3 C2 H5 104.940 H4 C2 H5 109.497
H6 C1 H7 108.228 H6 C1 H8 108.228
H7 C1 H8 108.401

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