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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

B3LYP/TZVP


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2381 0.7457 0.0000   0.6046 -0.4973 0.0000
C2 0.2381 -0.7457 0.0000   -0.6046 0.4973 0.0000
Cl3 -2.0260 0.8351 0.0000   2.1550 0.3974 0.0000
Cl4 2.0260 -0.8351 0.0000   -2.1550 -0.3974 0.0000
F5 0.2381 1.3630 1.0875   0.5393 -1.2742 1.0875
F6 0.2381 1.3630 -1.0875   0.5393 -1.2742 -1.0875
F7 -0.2381 -1.3630 1.0875   -0.5393 1.2742 1.0875
F8 -0.2381 -1.3630 -1.0875   -0.5393 1.2742 -1.0875
Atom - Atom Distances (Å)
  C1 C2 Cl3 Cl4 F5 F6 F7 F8
C1 1.5656 1.7901 2.7613 1.3381 1.3381 2.3726 2.3726
C2 1.5656 2.7613 1.7901 2.3726 2.3726 1.3381 1.3381
Cl3 1.7901 2.7613 4.3826 2.5666 2.5666 3.0349 3.0349
Cl4 2.7613 1.7901 4.3826 3.0349 3.0349 2.5666 2.5666
F5 1.3381 2.3726 2.5666 3.0349 2.1750 2.7672 3.5197
F6 1.3381 2.3726 2.5666 3.0349 2.1750 3.5197 2.7672
F7 2.3726 1.3381 3.0349 2.5666 2.7672 3.5197 2.1750
F8 2.3726 1.3381 3.0349 2.5666 3.5197 2.7672 2.1750
Maximum atom distance is 4.3826Å 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 110.572 C1 C2 F7 109.340
C1 C2 F8 109.340 C2 C1 Cl3 110.572
C2 C1 F5 109.340 C2 C1 F6 109.340
Cl3 C1 F5 109.416 Cl3 C1 F6 109.416
Cl4 C2 F7 109.416 Cl4 C2 F8 109.416
F5 C1 F6 108.727 F7 C2 F8 108.727

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