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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

M06-2X/aug-cc-pVTZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0639 0.6585 0.0000   0.6040 0.2698 0.0000
C2 0.0639 -0.6585 0.0000   -0.6040 -0.2698 0.0000
F3 -1.2534 1.2342 0.0000   1.6922 -0.4800 0.0000
F4 1.2534 -1.2342 0.0000   -1.6922 0.4800 0.0000
Cl5 1.2534 1.7354 0.0000   0.8897 1.9471 0.0000
Cl6 -1.2534 -1.7354 0.0000   -0.8897 -1.9471 0.0000
Atom - Atom Distances (Å)
  C1 C2 F3 F4 Cl5 Cl6
C1 1.3231 1.3215 2.3059 1.7015 2.6731
C2 1.3231 2.3059 1.3215 2.6731 1.7015
F3 1.3215 2.3059 3.5180 2.5563 2.9696
F4 2.3059 1.3215 3.5180 2.9696 2.5563
Cl5 1.7015 2.6731 2.5563 2.9696 4.2814
Cl6 2.6731 1.7015 2.9696 2.5563 4.2814
Maximum atom distance is 4.2814Å 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 121.367 C1 C2 Cl6 123.731
C2 C1 F3 121.367 C2 C1 Cl5 123.731
F3 C1 Cl5 114.903 F4 C2 Cl6 114.903

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