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

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


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.5755 -2.0231 0.0000   -2.0602 -0.4239 0.0000
C2 0.6010 -1.0620 0.0000   -1.0145 0.6781 0.0000
Br3 0.0000 0.7910 0.0000   0.7888 -0.0587 0.0000
H4 1.2306 -1.1753 0.8932   -1.0808 1.3143 0.8932
H5 1.2306 -1.1753 -0.8932   -1.0808 1.3143 -0.8932
H6 -0.2045 -3.0629 0.0000   -3.0697 0.0232 0.0000
H7 -1.2047 -1.8801 0.8915   -1.9642 -1.0620 0.8915
H8 -1.2047 -1.8801 -0.8915   -1.9642 -1.0620 -0.8915
Atom - Atom Distances (Å)
  C1 C2 Br3 H4 H5 H6 H7 H8
C1 1.5192 2.8723 2.1860 2.1860 1.1041 1.1005 1.1005
C2 1.5192 1.9480 1.0987 1.0987 2.1570 2.1736 2.1736
Br3 2.8723 1.9480 2.4856 2.4856 3.8593 3.0628 3.0628
H4 2.1860 1.0987 2.4856 1.7865 2.5339 2.5352 3.1004
H5 2.1860 1.0987 2.4856 1.7865 2.5339 3.1004 2.5352
H6 1.1041 2.1570 3.8593 2.5339 2.5339 1.7873 1.7873
H7 1.1005 2.1736 3.0628 2.5352 3.1004 1.7873 1.7830
H8 1.1005 2.1736 3.0628 3.1004 2.5352 1.7873 1.7830
Maximum atom distance is 3.8593Å 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 111.276
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 112.243 C1 C2 H5 112.243
C2 C1 H6 109.610 C2 C1 H7 111.134
C2 C1 H8 111.134 Br3 C2 H4 105.955
Br3 C2 H5 105.955 H4 C2 H5 108.783
H6 C1 H7 108.333 H6 C1 H8 108.333
H7 C1 H8 108.206

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