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

QCISD/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.5761 -2.0119 0.0000   -2.0495 -0.4237 0.0000
C2 0.6024 -1.0511 0.0000   -1.0030 0.6795 0.0000
Br3 0.0000 0.7856 0.0000   0.7834 -0.0589 0.0000
H4 1.2247 -1.1730 0.8851   -1.0779 1.3092 0.8851
H5 1.2247 -1.1730 -0.8851   -1.0779 1.3092 -0.8851
H6 -0.2109 -3.0433 0.0000   -3.0506 0.0178 0.0000
H7 -1.1979 -1.8641 0.8846   -1.9487 -1.0548 0.8846
H8 -1.1979 -1.8641 -0.8846   -1.9487 -1.0548 -0.8846
Atom - Atom Distances (Å)
  C1 C2 Br3 H4 H5 H6 H7 H8
C1 1.5205 2.8562 2.1749 2.1749 1.0941 1.0913 1.0913
C2 1.5205 1.9329 1.0888 1.0888 2.1518 2.1644 2.1644
Br3 2.8562 1.9329 2.4737 2.4737 3.8347 3.0395 3.0395
H4 2.1749 1.0888 2.4737 1.7703 2.5184 2.5192 3.0787
H5 2.1749 1.0888 2.4737 1.7703 2.5184 3.0787 2.5192
H6 1.0941 2.1518 3.8347 2.5184 2.5184 1.7740 1.7740
H7 1.0913 2.1644 3.0395 2.5192 3.0787 1.7740 1.7692
H8 1.0913 2.1644 3.0395 3.0787 2.5192 1.7740 1.7692
Maximum atom distance is 3.8347Å 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 111.032
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 111.853 C1 C2 H5 111.853
C2 C1 H6 109.692 C2 C1 H7 110.855
C2 C1 H8 110.855 Br3 C2 H4 106.528
Br3 C2 H5 106.528 H4 C2 H5 108.763
H6 C1 H7 108.533 H6 C1 H8 108.533
H7 C1 H8 108.304

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