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 C2H2ClF (1-chloro-1-fluoroethylene) 1A' CS

1910171554
1S/C2H2ClF/c1-2(3)4/h1H2 INChIKey=FPBWSPZHCJXUBL-UHFFFAOYSA-N

MP3/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.4508 0.0000   0.4461 0.0650 0.0000
C2 -0.9964 1.3241 0.0000   1.4539 -0.7950 0.0000
F3 1.2846 0.8297 0.0000   0.6358 1.3908 0.0000
Cl4 -0.1637 -1.2642 0.0000   -1.2274 -0.3443 0.0000
H5 -0.7764 2.3838 0.0000   2.4709 -0.4245 0.0000
H6 -2.0244 0.9917 0.0000   1.2732 -1.8603 0.0000
Atom - Atom Distances (Å)
  C1 C2 F3 Cl4 H5 H6
C1 1.3249 1.3393 1.7228 2.0831 2.0954
C2 1.3249 2.3339 2.7189 1.0824 1.0805
F3 1.3393 2.3339 2.5460 2.5813 3.3130
Cl4 1.7228 2.7189 2.5460 3.6992 2.9243
H5 2.0831 1.0824 2.5813 3.6992 1.8697
H6 2.0954 1.0805 3.3130 2.9243 1.8697
Maximum atom distance is 3.6992Å between atoms Cl4 and H5.
picture of 1-chloro-1-fluoroethylene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 F3 122.330 C2 C1 Cl4 125.782
F3 C1 Cl4 111.888
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 119.507 C1 C2 H6 120.848
H5 C2 H6 119.645

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