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 C2H3Br (vinyl bromide) 1A' CS

1910171554
InChI=1S/C2H3Br/c1-2-3/h2H,1H2 INChIKey=INLLPKCGLOXCIV-UHFFFAOYSA-N

CCD/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4627 -1.1526 0.0000   -1.1760 0.3995 0.0000
C2 -0.4437 -2.1286 0.0000   -2.1015 -0.5584 0.0000
Br3 0.0000 0.7461 0.0000   0.7450 0.0404 0.0000
H4 1.5328 -1.3269 0.0000   -1.4080 1.4586 0.0000
H5 -0.1347 -3.1728 0.0000   -3.1608 -0.3064 0.0000
H6 -1.5119 -1.9275 0.0000   -1.8428 -1.6141 0.0000
Atom - Atom Distances (Å)
  C1 C2 Br3 H4 H5 H6
C1 1.3320 1.9543 1.0842 2.1066 2.1212
C2 1.3320 2.9088 2.1329 1.0889 1.0870
Br3 1.9543 2.9088 2.5782 3.9212 3.0715
H4 1.0842 2.1329 2.5782 2.4875 3.1034
H5 2.1066 1.0889 3.9212 2.4875 1.8567
H6 2.1212 1.0870 3.0715 3.1034 1.8567
Maximum atom distance is 3.9212Å between atoms Br3 and H5.
picture of vinyl bromide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 Br3 123.427
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 120.636 C1 C2 H6 122.216
C2 C1 H4 123.626 Br3 C1 H4 112.947
H5 C2 H6 117.148

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