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 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

B3PW91/6-31G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2364 0.7404 0.0000   0.5896 -0.5064 0.0000
C2 0.2364 -0.7404 0.0000   -0.5896 0.5064 0.0000
Cl3 -2.0105 0.8237 0.0000   2.1438 0.3531 0.0000
Cl4 2.0105 -0.8237 0.0000   -2.1438 -0.3531 0.0000
F5 0.2364 1.3527 1.0880   0.5082 -1.2757 1.0880
F6 0.2364 1.3527 -1.0880   0.5082 -1.2757 -1.0880
F7 -0.2364 -1.3527 1.0880   -0.5082 1.2757 1.0880
F8 -0.2364 -1.3527 -1.0880   -0.5082 1.2757 -1.0880
Atom - Atom Distances (Å)
  C1 C2 Cl3 Cl4 F5 F6 F7 F8
C1 1.5544 1.7761 2.7377 1.3349 1.3349 2.3589 2.3589
C2 1.5544 2.7377 1.7761 2.3589 2.3589 1.3349 1.3349
Cl3 1.7761 2.7377 4.3454 2.5518 2.5518 3.0113 3.0113
Cl4 2.7377 1.7761 4.3454 3.0113 3.0113 2.5518 2.5518
F5 1.3349 2.3589 2.5518 3.0113 2.1759 2.7463 3.5039
F6 1.3349 2.3589 2.5518 3.0113 2.1759 3.5039 2.7463
F7 2.3589 1.3349 3.0113 2.5518 2.7463 3.5039 2.1759
F8 2.3589 1.3349 3.0113 2.5518 3.5039 2.7463 2.1759
Maximum atom distance is 4.3454Å 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 110.397 C1 C2 F7 109.223
C1 C2 F8 109.223 C2 C1 Cl3 110.397
C2 C1 F5 109.223 C2 C1 F6 109.223
Cl3 C1 F5 109.403 Cl3 C1 F6 109.403
Cl4 C2 F7 109.403 Cl4 C2 F8 109.403
F5 C1 F6 109.173 F7 C2 F8 109.173

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