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 CH2ClCH2OH (2-Chloroethanol) 1A' CS

1910171554
InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2 INChIKey=SZIFAVKTNFCBPC-UHFFFAOYSA-N

wB97X-D/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.9723 -0.5578 0.0000   -1.0011 0.5042 0.0000
C2 0.0000 0.6095 0.0000   0.0331 -0.6086 0.0000
Cl3 -1.6873 0.0137 0.0000   1.6856 0.0780 0.0000
O4 2.2619 0.0085 0.0000   -2.2581 -0.1313 0.0000
H5 0.7923 -1.1790 0.8889   -0.8552 1.1342 0.8889
H6 0.7923 -1.1790 -0.8889   -0.8552 1.1342 -0.8889
H7 0.1335 1.2244 0.8897   -0.0668 -1.2299 0.8897
H8 0.1335 1.2244 -0.8897   -0.0668 -1.2299 -0.8897
H9 2.9036 -0.7013 0.0000   -2.9374 0.5425 0.0000
Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7 H8 H9
C1 1.5192 2.7203 1.4085 1.0992 1.0992 2.1614 2.1614 1.9366
C2 1.5192 1.7894 2.3404 2.1486 2.1486 1.0898 1.0898 3.1857
Cl3 2.7203 1.7894 3.9493 2.8916 2.8916 2.3607 2.3607 4.6462
O4 1.4085 2.3404 3.9493 2.0880 2.0880 2.6078 2.6078 0.9568
H5 1.0992 2.1486 2.8916 2.0880 1.7777 2.4921 3.0617 2.3400
H6 1.0992 2.1486 2.8916 2.0880 1.7777 3.0617 2.4921 2.3400
H7 2.1614 1.0898 2.3607 2.6078 2.4921 3.0617 1.7795 3.4891
H8 2.1614 1.0898 2.3607 2.6078 3.0617 2.4921 1.7795 3.4891
H9 1.9366 3.1857 4.6462 0.9568 2.3400 2.3400 3.4891 3.4891
Maximum atom distance is 4.6462Å between atoms Cl3 and H9.
picture of 2-Chloroethanol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 Cl3 110.341 C2 C1 O4 106.083
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 110.806 C1 C2 H8 110.806
C1 O4 H9 108.406 C2 C1 H5 109.234
C2 C1 H6 109.234 Cl3 C2 H7 107.659
Cl3 C2 H8 107.659 O4 C1 H5 112.153
O4 C1 H6 112.153 H5 C1 H6 107.927
H7 C2 H8 109.464

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