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Geometry for CFClCFCl (cis-1,2-dichloro-1,2-difluoroethylene) 1A1 C2V

1910171554
InChI=1S/C2Cl2F2/c3-1(5)2(4)6/b2-1- INChIKey=UPVJEODAZWTJKZ-UPHRSURJSA-N

G2
This model chemistry uses a geometry from MP2=FULL/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6692 0.4017   0.4017 0.0000 0.6692
C2 0.0000 -0.6692 0.4017   0.4017 0.0000 -0.6692
F3 0.0000 1.3211 1.5724   1.5724 0.0000 1.3211
F4 0.0000 -1.3211 1.5724   1.5724 0.0000 -1.3211
Cl5 0.0000 1.6658 -0.9742   -0.9742 0.0000 1.6658
Cl6 0.0000 -1.6658 -0.9742   -0.9742 0.0000 -1.6658
Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C1 1.3383 1.3400 2.3090 1.6990 2.7102
C2 1.3383 2.3090 1.3400 2.7102 1.6990
F3 1.3400 2.3090 2.6423 2.5698 3.9252
F4 2.3090 1.3400 2.6423 3.9252 2.5698
Cl5 1.6990 2.7102 2.5698 3.9252 3.3316
Cl6 2.7102 1.6990 3.9252 2.5698 3.3316
Maximum atom distance is 3.9252Å between atoms F3 and Cl6.
picture of cis-1,2-dichloro-1,2-difluoroethylene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 F4 119.694 C1 C2 Cl6 126.384
C2 C1 F3 119.694 C2 C1 Cl5 126.384
F3 C1 Cl5 113.923 F4 C2 Cl6 113.923

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