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

B3PW91/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.5724 -2.0145 0.0000   -2.0515 -0.4209 0.0000
C2 0.5975 -1.0538 0.0000   -1.0064 0.6743 0.0000
Br3 0.0000 0.7869 0.0000   0.7847 -0.0586 0.0000
H4 1.2228 -1.1684 0.8865   -1.0741 1.3063 0.8865
H5 1.2228 -1.1684 -0.8865   -1.0741 1.3063 -0.8865
H6 -0.2014 -3.0463 0.0000   -3.0528 0.0260 0.0000
H7 -1.1975 -1.8739 0.8856   -1.9579 -1.0547 0.8856
H8 -1.1975 -1.8739 -0.8856   -1.9579 -1.0547 -0.8856
Atom - Atom Distances (Å)
  C1 C2 Br3 H4 H5 H6 H7 H8
C1 1.5138 2.8592 2.1736 2.1736 1.0965 1.0931 1.0931
C2 1.5138 1.9352 1.0908 1.0908 2.1467 2.1631 2.1631
Br3 2.8592 1.9352 2.4706 2.4706 3.8384 3.0493 3.0493
H4 2.1736 1.0908 2.4706 1.7729 2.5180 2.5210 3.0815
H5 2.1736 1.0908 2.4706 1.7729 2.5180 3.0815 2.5210
H6 1.0965 2.1467 3.8384 2.5180 2.5180 1.7751 1.7751
H7 1.0931 2.1631 3.0493 2.5210 3.0815 1.7751 1.7712
H8 1.0931 2.1631 3.0493 3.0815 2.5210 1.7751 1.7712
Maximum atom distance is 3.8384Å 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 111.407
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 112.105 C1 C2 H5 112.105
C2 C1 H6 109.613 C2 C1 H7 111.122
C2 C1 H8 111.122 Br3 C2 H4 106.074
Br3 C2 H5 106.074 H4 C2 H5 108.716
H6 C1 H7 108.332 H6 C1 H8 108.332
H7 C1 H8 108.232

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