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

B1B95/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.8971 0.0000   -0.0691 0.8944 0.0000
C2 1.2634 0.4393 0.0000   1.2259 0.5353 0.0000
Cl3 -1.4076 -0.1944 0.0000   -1.3884 -0.3022 0.0000
F4 1.6096 -0.8704 0.0000   1.6718 -0.7440 0.0000
H5 -0.2451 1.9631 0.0000   -0.3955 1.9384 0.0000
H6 2.1068 1.1568 0.0000   2.0115 1.3156 0.0000
Atom - Atom Distances (Å)
  C1 C2 Cl3 F4 H5 H6
C1 1.3438 1.7811 2.3906 1.0939 2.1228
C2 1.3438 2.7451 1.3547 2.1442 1.1073
Cl3 1.7811 2.7451 3.0920 2.4507 3.7652
F4 2.3906 1.3547 3.0920 3.3866 2.0874
H5 1.0939 2.1442 2.4507 3.3866 2.4863
H6 2.1228 1.1073 3.7652 2.0874 2.4863
Maximum atom distance is 3.7652Å 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 124.720 C2 C1 Cl3 122.293
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 119.695 C2 C1 H5 122.866
Cl3 C1 H5 114.841 F4 C2 H6 115.585

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