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Geometry for CF2CCl2 (difluorodichloroethylene) 1A1 C2V

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

B3LYPultrafine/cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.0944   1.0944 0.0000 0.0000
C2 0.0000 0.0000 -0.2332   -0.2332 0.0000 0.0000
F3 0.0000 1.0870 1.8337   1.8337 1.0870 0.0000
F4 0.0000 -1.0870 1.8337   1.8337 -1.0870 0.0000
Cl5 0.0000 1.4780 -1.1227   -1.1227 1.4780 0.0000
Cl6 0.0000 -1.4780 -1.1227   -1.1227 -1.4780 0.0000
Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C1 1.3276 1.3145 1.3145 2.6646 2.6646
C2 1.3276 2.3353 2.3353 1.7250 1.7250
F3 1.3145 2.3353 2.1739 2.9821 3.9140
F4 1.3145 2.3353 2.1739 3.9140 2.9821
Cl5 2.6646 1.7250 2.9821 3.9140 2.9560
Cl6 2.6646 1.7250 3.9140 2.9821 2.9560
Maximum atom distance is 3.9140Å 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 121.041 C1 C2 Cl6 121.041
C2 C1 F3 124.220 C2 C1 F4 124.220
F3 C1 F4 111.559 Cl5 C2 Cl6 117.918

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