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Geometry for CFClCClF (trans-1,2-dichloro-1,2-difluoroethylene) 1AG C2H

1910171554
InChI=1S/C2Cl2F2/c3-1(5)2(4)6/b2-1+ INChIKey=UPVJEODAZWTJKZ-OWOJBTEDSA-N

PBEPBEultrafine/aug-cc-pVTZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0621 0.6677 0.0000   0.6118 0.2746 0.0000
C2 0.0621 -0.6677 0.0000   -0.6118 -0.2746 0.0000
F3 -1.2653 1.2525 0.0000   1.7131 -0.4848 0.0000
F4 1.2653 -1.2525 0.0000   -1.7131 0.4848 0.0000
Cl5 1.2653 1.7491 0.0000   0.8997 1.9624 0.0000
Cl6 -1.2653 -1.7491 0.0000   -0.8997 -1.9624 0.0000
Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C1 1.3413 1.3377 2.3344 1.7121 2.6997
C2 1.3413 2.3344 1.3377 2.6997 1.7121
F3 1.3377 2.3344 3.5607 2.5788 3.0016
F4 2.3344 1.3377 3.5607 3.0016 2.5788
Cl5 1.7121 2.6997 2.5788 3.0016 4.3175
Cl6 2.6997 1.7121 3.0016 2.5788 4.3175
Maximum atom distance is 4.3175Å between atoms Cl5 and Cl6.
picture of trans-1,2-dichloro-1,2-difluoroethylene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 F4 121.238 C1 C2 Cl6 123.850
C2 C1 F3 121.238 C2 C1 Cl5 123.850
F3 C1 Cl5 114.913 F4 C2 Cl6 114.913

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