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 CH2CH2Cl (2-chloroethyl radical) 2A' CS

1910171554
InChI=1S/C2H4Cl/c1-2-3/h1-2H2 INChIKey=WOWSRBBIBJLBJW-UHFFFAOYSA-N

HF/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.4786 0.8192 0.0000   -1.6455 -0.3867 0.0000
C2 0.0000 0.8604 0.0000   -0.5781 0.6373 0.0000
Cl3 0.7110 -0.8278 0.0000   1.0828 -0.1355 0.0000
H4 -2.0081 0.6673 0.9227   -1.9356 -0.8549 0.9227
H5 -2.0081 0.6673 -0.9227   -1.9356 -0.8549 -0.9227
H6 0.4006 1.3303 -0.8833   -0.5971 1.2544 -0.8833
H7 0.4006 1.3303 0.8833   -0.5971 1.2544 0.8833
Atom - Atom Distances (Å)
  C1 C2 Cl3 H4 H5 H6 H7
C1 1.4792 2.7398 1.0746 1.0746 2.1384 2.1384
C2 1.4792 1.8319 2.2183 2.2183 1.0777 1.0777
Cl3 2.7398 1.8319 3.2373 3.2373 2.3524 2.3524
H4 1.0746 2.2183 3.2373 1.8455 3.0827 2.4985
H5 1.0746 2.2183 3.2373 1.8455 2.4985 3.0827
H6 2.1384 1.0777 2.3524 3.0827 2.4985 1.7666
H7 2.1384 1.0777 2.3524 2.4985 3.0827 1.7666
Maximum atom distance is 3.2373Å between atoms Cl3 and H4.
picture of 2-chloroethyl radical
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 Cl3 111.238
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 112.564 C1 C2 H7 112.564
C2 C1 H4 119.766 C2 C1 H5 119.766
Cl3 C2 H6 104.923 Cl3 C2 H7 104.923
H4 C1 H5 118.328

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