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

MP4/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.9711 -0.5553 0.0000   -0.9988 0.5037 0.0000
C2 0.0000 0.6225 0.0000   0.0326 -0.6216 0.0000
Cl3 -1.7014 -0.0046 0.0000   1.6988 0.0936 0.0000
O4 2.2876 0.0298 0.0000   -2.2829 -0.1494 0.0000
H5 0.8047 -1.1770 0.9006   -0.8651 1.1333 0.9006
H6 0.8047 -1.1770 -0.9006   -0.8651 1.1333 -0.9006
H7 0.1255 1.2397 0.9022   -0.0604 -1.2446 0.9022
H8 0.1255 1.2397 -0.9022   -0.0604 -1.2446 -0.9022
H9 2.9364 -0.6880 0.0000   -2.9683 0.5334 0.0000
Atom - Atom Distances (Å)
  C1 C2 Cl3 O4 H5 H6 H7 H8 H9
C1 1.5264 2.7286 1.4407 1.1070 1.1070 2.1797 2.1797 1.9698
C2 1.5264 1.8133 2.3631 2.1672 2.1672 1.1003 1.1003 3.2155
Cl3 2.7286 1.8133 3.9891 2.9096 2.9096 2.3874 2.3874 4.6878
O4 1.4407 2.3631 3.9891 2.1134 2.1134 2.6368 2.6368 0.9675
H5 1.1070 2.1672 2.9096 2.1134 1.8013 2.5104 3.0907 2.3653
H6 1.1070 2.1672 2.9096 2.1134 1.8013 3.0907 2.5104 2.3653
H7 2.1797 1.1003 2.3874 2.6368 2.5104 3.0907 1.8044 3.5258
H8 2.1797 1.1003 2.3874 2.6368 3.0907 2.5104 1.8044 3.5258
H9 1.9698 3.2155 4.6878 0.9675 2.3653 2.3653 3.5258 3.5258
Maximum atom distance is 4.6878Å 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 109.274 C2 C1 O4 105.547
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 111.119 C1 C2 H8 111.119
C1 O4 H9 108.151 C2 C1 H5 109.740
C2 C1 H6 109.740 Cl3 C2 H7 107.518
Cl3 C2 H8 107.518 O4 C1 H5 111.435
O4 C1 H6 111.435 H5 C1 H6 108.896
H7 C2 H8 110.153

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