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

B2PLYP=FULLultrafine/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.5719 -2.0274 0.0000   -1.9816 -0.7146 0.0000
C2 0.5977 -1.0730 0.0000   -1.1128 0.5199 0.0000
Br3 0.0000 0.7937 0.0000   0.7917 0.0564 0.0000
H4 1.2151 -1.1745 0.8844   -1.2579 1.1285 0.8844
H5 1.2151 -1.1745 -0.8844   -1.2579 1.1285 -0.8844
H6 -0.2001 -3.0529 0.0000   -3.0309 -0.4166 0.0000
H7 -1.1922 -1.8873 0.8817   -1.7978 -1.3233 0.8817
H8 -1.1922 -1.8873 -0.8817   -1.7978 -1.3233 -0.8817
Atom - Atom Distances (Å)
  C1 C2 Br3 H4 H5 H6 H7 H8
C1 1.5095 2.8785 2.1686 2.1686 1.0908 1.0870 1.0870
C2 1.5095 1.9600 1.0834 1.0834 2.1345 2.1550 2.1550
Br3 2.8785 1.9600 2.4764 2.4764 3.8517 3.0637 3.0637
H4 2.1686 1.0834 2.4764 1.7689 2.5125 2.5106 3.0695
H5 2.1686 1.0834 2.4764 1.7689 2.5125 3.0695 2.5106
H6 1.0908 2.1345 3.8517 2.5125 2.5125 1.7664 1.7664
H7 1.0870 2.1550 3.0637 2.5106 3.0695 1.7664 1.7633
H8 1.0870 2.1550 3.0637 3.0695 2.5106 1.7664 1.7633
Maximum atom distance is 3.8517Å 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 111.461
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 112.476 C1 C2 H5 112.476
C2 C1 H6 109.283 C2 C1 H7 111.140
C2 C1 H8 111.140 Br3 C2 H4 105.249
Br3 C2 H5 105.249 H4 C2 H5 109.444
H6 C1 H7 108.399 H6 C1 H8 108.399
H7 C1 H8 108.399

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