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Geometry for CF2ClCF2Cl (1,2-Dichloro-1,1,2,2-tetrafluoroethane) 1Ag C2H

1910171554
InChI=1S/C2Cl2F4/c3-1(5,6)2(4,7)8 INChIKey=DDMOUSALMHHKOS-UHFFFAOYSA-N

B3LYPultrafine/aug-cc-pVTZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2367 0.7480 0.0000   0.6007 -0.5048 0.0000
C2 0.2367 -0.7480 0.0000   -0.6007 0.5048 0.0000
Cl3 -2.0129 0.8364 0.0000   2.1477 0.3722 0.0000
Cl4 2.0129 -0.8364 0.0000   -2.1477 -0.3722 0.0000
F5 0.2367 1.3645 1.0867   0.5312 -1.2790 1.0867
F6 0.2367 1.3645 -1.0867   0.5312 -1.2790 -1.0867
F7 -0.2367 -1.3645 1.0867   -0.5312 1.2790 1.0867
F8 -0.2367 -1.3645 -1.0867   -0.5312 1.2790 -1.0867
Atom - Atom Distances (Å)
  C1 C2 Cl3 Cl4 F5 F6 F7 F8
C1 1.5692 1.7784 2.7516 1.3361 1.3361 2.3757 2.3757
C2 1.5692 2.7516 1.7784 2.3757 2.3757 1.3361 1.3361
Cl3 1.7784 2.7516 4.3595 2.5535 2.5535 3.0298 3.0298
Cl4 2.7516 1.7784 4.3595 3.0298 3.0298 2.5535 2.5535
F5 1.3361 2.3757 2.5535 3.0298 2.1734 2.7698 3.5207
F6 1.3361 2.3757 2.5535 3.0298 2.1734 3.5207 2.7698
F7 2.3757 1.3361 3.0298 2.5535 2.7698 3.5207 2.1734
F8 2.3757 1.3361 3.0298 2.5535 3.5207 2.7698 2.1734
Maximum atom distance is 4.3595Å between atoms Cl3 and Cl4.
picture of 1,2-Dichloro-1,1,2,2-tetrafluoroethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 Cl4 110.407 C1 C2 F7 109.450
C1 C2 F8 109.450 C2 C1 Cl3 110.407
C2 C1 F5 109.450 C2 C1 F6 109.450
Cl3 C1 F5 109.329 Cl3 C1 F6 109.329
Cl4 C2 F7 109.329 Cl4 C2 F8 109.329
F5 C1 F6 108.851 F7 C2 F8 108.851

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