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 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

MP2=FULL/TZVP


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0619 0.6635 0.0000   0.6067 0.2755 0.0000
C2 0.0619 -0.6635 0.0000   -0.6067 -0.2755 0.0000
F3 -1.2607 1.2378 0.0000   1.7002 -0.4803 0.0000
F4 1.2607 -1.2378 0.0000   -1.7002 0.4803 0.0000
Cl5 1.2607 1.7466 0.0000   0.8910 1.9612 0.0000
Cl6 -1.2607 -1.7466 0.0000   -0.8910 -1.9612 0.0000
Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C1 1.3327 1.3293 2.3161 1.7095 2.6918
C2 1.3327 2.3161 1.3293 2.6918 1.7095
F3 1.3293 2.3161 3.5336 2.5721 2.9845
F4 2.3161 1.3293 3.5336 2.9845 2.5721
Cl5 1.7095 2.6918 2.5721 2.9845 4.3081
Cl6 2.6918 1.7095 2.9845 2.5721 4.3081
Maximum atom distance is 4.3081Å 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 120.927 C1 C2 Cl6 123.990
C2 C1 F3 120.927 C2 C1 Cl5 123.990
F3 C1 Cl5 115.082 F4 C2 Cl6 115.082

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