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 CHFCHClz ((Z)-1-Chloro-2-fluoroethene) 1A' CS

1910171554
InChI=1S/C2H2ClF/c3-1-2-4/h1-2H/b2-1- INChIKey=MTKHTBWXSHYCGS-UPHRSURJSA-N

MP2/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.8667 0.0000   -0.0859 0.8624 0.0000
C2 1.2488 0.4122 0.0000   1.2018 0.5339 0.0000
Cl3 -1.3748 -0.1593 0.0000   -1.3523 -0.2948 0.0000
F4 1.5512 -0.8844 0.0000   1.6313 -0.7262 0.0000
H5 -0.1879 1.9268 0.0000   -0.3780 1.8987 0.0000
H6 2.1067 1.0667 0.0000   1.9906 1.2703 0.0000
Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 H5 H6
C1 1.3289 1.7154 2.3393 1.0766 2.1162
C2 1.3289 2.6851 1.3313 2.0876 1.0792
Cl3 1.7154 2.6851 3.0146 2.4001 3.6911
F4 2.3393 1.3313 3.0146 3.3056 2.0286
H5 1.0766 2.0876 2.4001 3.3056 2.4506
H6 2.1162 1.0792 3.6911 2.0286 2.4506
Maximum atom distance is 3.6911Å between atoms Cl3 and H6.
picture of (Z)-1-Chloro-2-fluoroethene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 F4 123.132 C2 C1 Cl3 123.269
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 122.659 C2 C1 H5 120.053
Cl3 C1 H5 116.678 F4 C2 H6 114.209

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