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

CCSD(T)/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.5755 -2.0365 0.0000   -1.9898 -0.7205 0.0000
C2 0.6018 -1.0790 0.0000   -1.1195 0.5226 0.0000
Br3 0.0000 0.7977 0.0000   0.7956 0.0574 0.0000
H4 1.2193 -1.1876 0.8892   -1.2723 1.1307 0.8892
H5 1.2193 -1.1876 -0.8892   -1.2723 1.1307 -0.8892
H6 -0.2021 -3.0660 0.0000   -3.0435 -0.4222 0.0000
H7 -1.1972 -1.8925 0.8855   -1.8015 -1.3303 0.8855
H8 -1.1972 -1.8925 -0.8855   -1.8015 -1.3303 -0.8855
Atom - Atom Distances (Å)
  C1 C2 Br3 H4 H5 H6 H7 H8
C1 1.5175 2.8920 2.1754 2.1754 1.0951 1.0915 1.0915
C2 1.5175 1.9708 1.0880 1.0880 2.1435 2.1638 2.1638
Br3 2.8920 1.9708 2.4938 2.4938 3.8690 3.0748 3.0748
H4 2.1754 1.0880 2.4938 1.7784 2.5178 2.5172 3.0799
H5 2.1754 1.0880 2.4938 1.7784 2.5178 3.0799 2.5172
H6 1.0951 2.1435 3.8690 2.5178 2.5178 1.7752 1.7752
H7 1.0915 2.1638 3.0748 2.5172 3.0799 1.7752 1.7710
H8 1.0915 2.1638 3.0748 3.0799 2.5172 1.7752 1.7710
Maximum atom distance is 3.8690Å 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 111.345
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 112.165 C1 C2 H5 112.165
C2 C1 H6 109.188 C2 C1 H7 111.016
C2 C1 H8 111.016 Br3 C2 H4 105.569
Br3 C2 H5 105.569 H4 C2 H5 109.622
H6 C1 H7 108.556 H6 C1 H8 108.556
H7 C1 H8 108.442

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