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

B3PW91/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.5711 -2.0384 0.0000   -1.9924 -0.7151 0.0000
C2 0.5947 -1.0762 0.0000   -1.1159 0.5164 0.0000
Br3 0.0000 0.7978 0.0000   0.7958 0.0569 0.0000
H4 1.2241 -1.1758 0.8940   -1.2601 1.1371 0.8940
H5 1.2241 -1.1758 -0.8940   -1.2601 1.1371 -0.8940
H6 -0.1878 -3.0732 0.0000   -3.0520 -0.4066 0.0000
H7 -1.2011 -1.9061 0.8918   -1.8156 -1.3340 0.8918
H8 -1.2011 -1.9061 -0.8918   -1.8156 -1.3340 -0.8918
Atom - Atom Distances (Å)
  C1 C2 Br3 H4 H5 H6 H7 H8
C1 1.5116 2.8931 2.1832 2.1832 1.1035 1.0998 1.0998
C2 1.5116 1.9662 1.0978 1.0978 2.1448 2.1700 2.1700
Br3 2.8931 1.9662 2.4885 2.4885 3.8756 3.0902 3.0902
H4 2.1832 1.0978 2.4885 1.7879 2.5284 2.5328 3.0990
H5 2.1832 1.0978 2.4885 1.7879 2.5284 3.0990 2.5328
H6 1.1035 2.1448 3.8756 2.5284 2.5284 1.7844 1.7844
H7 1.0998 2.1700 3.0902 2.5328 3.0990 1.7844 1.7836
H8 1.0998 2.1700 3.0902 3.0990 2.5328 1.7844 1.7836
Maximum atom distance is 3.8756Å 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 111.925
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 112.611 C1 C2 H5 112.611
C2 C1 H6 109.206 C2 C1 H7 111.422
C2 C1 H8 111.422 Br3 C2 H4 105.061
Br3 C2 H5 105.061 H4 C2 H5 109.034
H6 C1 H7 108.163 H6 C1 H8 108.163
H7 C1 H8 108.357

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