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

TPSSh/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.5753 -2.0430 0.0000   -1.9967 -0.7195 0.0000
C2 0.5997 -1.0837 0.0000   -1.1237 0.5208 0.0000
Br3 0.0000 0.8002 0.0000   0.7981 0.0571 0.0000
H4 1.2257 -1.1784 0.8964   -1.2628 1.1385 0.8964
H5 1.2257 -1.1784 -0.8964   -1.2628 1.1385 -0.8964
H6 -0.1927 -3.0790 0.0000   -3.0574 -0.4118 0.0000
H7 -1.2026 -1.9053 0.8932   -1.8146 -1.3355 0.8932
H8 -1.2026 -1.9053 -0.8932   -1.8146 -1.3355 -0.8932
Atom - Atom Distances (Å)
  C1 C2 Br3 H4 H5 H6 H7 H8
C1 1.5168 2.9008 2.1896 2.1896 1.1044 1.1002 1.1002
C2 1.5168 1.9770 1.0975 1.0975 2.1469 2.1728 2.1728
Br3 2.9008 1.9770 2.4941 2.4941 3.8839 3.0925 3.0925
H4 2.1896 1.0975 2.4941 1.7929 2.5352 2.5348 3.1029
H5 2.1896 1.0975 2.4941 1.7929 2.5352 3.1029 2.5348
H6 1.1044 2.1469 3.8839 2.5352 2.5352 1.7876 1.7876
H7 1.1002 2.1728 3.0925 2.5348 3.1029 1.7876 1.7865
H8 1.1002 2.1728 3.0925 3.1029 2.5348 1.7876 1.7865
Maximum atom distance is 3.8839Å 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 111.574
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 112.783 C1 C2 H5 112.783
C2 C1 H6 108.962 C2 C1 H7 111.256
C2 C1 H8 111.256 Br3 C2 H4 104.790
Br3 C2 H5 104.790 H4 C2 H5 109.534
H6 C1 H7 108.358 H6 C1 H8 108.358
H7 C1 H8 108.563

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