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Geometry for CHClCH3 (1-chloroethyl radical) 2A C1

1910171554
InChI=1S/C2H4Cl/c1-2-3/h2H,1H3 INChIKey=JSICDMRDIHNAKT-UHFFFAOYSA-N

B3LYPultrafine/aug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4494 0.5961 -0.0540   0.4607 0.5886 -0.0386
C2 1.6508 -0.2637 0.0066   1.6455 -0.2951 0.0031
Cl3 -1.1162 -0.1281 0.0045   -1.1184 -0.1069 -0.0006
H4 0.4537 1.6570 0.1352   0.4847 1.6443 0.1763
H5 1.6130 -1.0598 -0.7407   1.5942 -1.0719 -0.7634
H6 2.5443 0.3355 -0.1717   2.5506 0.2912 -0.1590
H7 1.7637 -0.7497 0.9845   1.7469 -0.8067 0.9690
Atom - Atom Distances (Å)
  C1 C2 Cl3 H4 H5 H6 H7
C1 1.4786 1.7260 1.0777 2.1372 2.1143 2.1487
C2 1.4786 2.7703 2.2669 1.0925 1.0905 1.0978
Cl3 1.7260 2.7703 2.3808 2.9785 3.6939 3.1049
H4 1.0777 2.2669 2.3808 3.0809 2.4922 2.8687
H5 2.1372 1.0925 2.9785 3.0809 1.7714 1.7593
H6 2.1143 1.0905 3.6939 2.4922 1.7714 1.7674
H7 2.1487 1.0978 3.1049 2.8687 1.7593 1.7674
Maximum atom distance is 3.6939Å between atoms Cl3 and H6.
picture of 1-chloroethyl radical
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 Cl3 119.448
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 111.565 C1 C2 H6 109.849
C1 C2 H7 112.176 C2 C1 H4 124.196
H5 C2 H6 108.477 H5 C2 H7 106.875
H6 C2 H7 107.735

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