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 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

MP3/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6664 0.4035   0.4035 0.0000 0.6664
C2 0.0000 -0.6664 0.4035   0.4035 0.0000 -0.6664
F3 0.0000 1.3184 1.5704   1.5704 0.0000 1.3184
F4 0.0000 -1.3184 1.5704   1.5704 0.0000 -1.3184
Cl5 0.0000 1.6726 -0.9738   -0.9738 0.0000 1.6726
Cl6 0.0000 -1.6726 -0.9738   -0.9738 0.0000 -1.6726
Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C1 1.3329 1.3366 2.3024 1.7056 2.7144
C2 1.3329 2.3024 1.3366 2.7144 1.7056
F3 1.3366 2.3024 2.6368 2.5687 3.9267
F4 2.3024 1.3366 2.6368 3.9267 2.5687
Cl5 1.7056 2.7144 2.5687 3.9267 3.3452
Cl6 2.7144 1.7056 3.9267 2.5687 3.3452
Maximum atom distance is 3.9267Å 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 119.193 C1 C2 Cl6 126.150
C2 C1 F3 119.193 C2 C1 Cl5 126.150
F3 C1 Cl5 114.658 F4 C2 Cl6 114.658

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