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

CCD/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.5771 -2.0360 0.0000   -1.9870 -0.7282 0.0000
C2 0.6038 -1.0809 0.0000   -1.1231 0.5210 0.0000
Br3 0.0000 0.7978 0.0000   0.7955 0.0598 0.0000
H4 1.2245 -1.1883 0.8915   -1.2768 1.1319 0.8915
H5 1.2245 -1.1883 -0.8915   -1.2768 1.1319 -0.8915
H6 -0.2106 -3.0713 0.0000   -3.0468 -0.4404 0.0000
H7 -1.1992 -1.8863 0.8882   -1.7910 -1.3373 0.8882
H8 -1.1992 -1.8863 -0.8882   -1.7910 -1.3373 -0.8882
Atom - Atom Distances (Å)
  C1 C2 Br3 H4 H5 H6 H7 H8
C1 1.5188 2.8920 2.1815 2.1815 1.0982 1.0947 1.0947
C2 1.5188 1.9733 1.0916 1.0916 2.1506 2.1653 2.1653
Br3 2.8920 1.9733 2.4977 2.4977 3.8748 3.0710 3.0710
H4 2.1815 1.0916 2.4977 1.7830 2.5298 2.5222 3.0869
H5 2.1815 1.0916 2.4977 1.7830 2.5298 3.0869 2.5222
H6 1.0982 2.1506 3.8748 2.5298 2.5298 1.7805 1.7805
H7 1.0947 2.1653 3.0710 2.5222 3.0869 1.7805 1.7763
H8 1.0947 2.1653 3.0710 3.0869 2.5222 1.7805 1.7763
Maximum atom distance is 3.8748Å 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 111.152
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 112.346 C1 C2 H5 112.346
C2 C1 H6 109.475 C2 C1 H7 110.846
C2 C1 H8 110.846 Br3 C2 H4 105.527
Br3 C2 H5 105.527 H4 C2 H5 109.510
H6 C1 H7 108.577 H6 C1 H8 108.577
H7 C1 H8 108.457

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