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(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.5753 -2.0105 0.0000   -2.0480 -0.4226 0.0000
C2 0.6013 -1.0476 0.0000   -0.9994 0.6783 0.0000
Br3 0.0000 0.7846 0.0000   0.7823 -0.0590 0.0000
H4 1.2238 -1.1717 0.8841   -1.0764 1.3084 0.8841
H5 1.2238 -1.1717 -0.8841   -1.0764 1.3084 -0.8841
H6 -0.2091 -3.0406 0.0000   -3.0477 0.0201 0.0000
H7 -1.1971 -1.8637 0.8840   -1.9484 -1.0536 0.8840
H8 -1.1971 -1.8637 -0.8840   -1.9484 -1.0536 -0.8840
Atom - Atom Distances (Å)
  C1 C2 Br3 H4 H5 H6 H7 H8
C1 1.5204 2.8536 2.1730 2.1730 1.0933 1.0907 1.0907
C2 1.5204 1.9283 1.0884 1.0884 2.1515 2.1637 2.1637
Br3 2.8536 1.9283 2.4711 2.4711 3.8309 3.0377 3.0377
H4 2.1730 1.0884 2.4711 1.7682 2.5154 2.5178 3.0766
H5 2.1730 1.0884 2.4711 1.7682 2.5154 3.0766 2.5178
H6 1.0933 2.1515 3.8309 2.5154 2.5154 1.7728 1.7728
H7 1.0907 2.1637 3.0377 2.5178 3.0766 1.7728 1.7680
H8 1.0907 2.1637 3.0377 3.0766 2.5178 1.7728 1.7680
Maximum atom distance is 3.8309Å 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 111.126
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 111.740 C1 C2 H5 111.740
C2 C1 H6 109.723 C2 C1 H7 110.849
C2 C1 H8 110.849 Br3 C2 H4 106.661
Br3 C2 H5 106.661 H4 C2 H5 108.647
H6 C1 H7 108.529 H6 C1 H8 108.529
H7 C1 H8 108.291

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