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 CF2CCl2 (difluorodichloroethylene) 1A1 C2V

1910171554
InChI=1S/C2Cl2F2/c3-1(4)2(5)6 INChIKey=QDGONURINHVBEW-UHFFFAOYSA-N

CCSD(T)/6-311G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.1019   1.1019 0.0000 0.0000
C2 0.0000 0.0000 -0.2378   -0.2378 0.0000 0.0000
F3 0.0000 1.0902 1.8377   1.8377 1.0902 0.0000
F4 0.0000 -1.0902 1.8377   1.8377 -1.0902 0.0000
Cl5 0.0000 1.4788 -1.1254   -1.1254 1.4788 0.0000
Cl6 0.0000 -1.4788 -1.1254   -1.1254 -1.4788 0.0000
Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C1 1.3397 1.3153 1.3153 2.6736 2.6736
C2 1.3397 2.3444 2.3444 1.7247 1.7247
F3 1.3153 2.3444 2.1804 2.9885 3.9217
F4 1.3153 2.3444 2.1804 3.9217 2.9885
Cl5 2.6736 1.7247 2.9885 3.9217 2.9576
Cl6 2.6736 1.7247 3.9217 2.9885 2.9576
Maximum atom distance is 3.9217Å between atoms F3 and Cl6.
picture of difluorodichloroethylene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 Cl5 120.974 C1 C2 Cl6 120.974
C2 C1 F3 124.016 C2 C1 F4 124.016
F3 C1 F4 111.969 Cl5 C2 Cl6 118.052

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