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

mPW1PW91/6-31+G**


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2406 0.7401 0.0000   0.6010 -0.4945 0.0000
C2 0.2406 -0.7401 0.0000   -0.6010 0.4945 0.0000
Cl3 -1.9980 0.8336 0.0000   2.1327 0.3721 0.0000
Cl4 1.9980 -0.8336 0.0000   -2.1327 -0.3721 0.0000
F5 0.2406 1.3558 1.0856   0.5265 -1.2723 1.0856
F6 0.2406 1.3558 -1.0856   0.5265 -1.2723 -1.0856
F7 -0.2406 -1.3558 1.0856   -0.5265 1.2723 1.0856
F8 -0.2406 -1.3558 -1.0856   -0.5265 1.2723 -1.0856
Atom - Atom Distances (Å)
  C1 C2 Cl3 Cl4 F5 F6 F7 F8
C1 1.5566 1.7598 2.7364 1.3376 1.3376 2.3604 2.3604
C2 1.5566 2.7364 1.7598 2.3604 2.3604 1.3376 1.3376
Cl3 1.7598 2.7364 4.3298 2.5421 2.5421 3.0100 3.0100
Cl4 2.7364 1.7598 4.3298 3.0100 3.0100 2.5421 2.5421
F5 1.3376 2.3604 2.5421 3.0100 2.1712 2.7539 3.5068
F6 1.3376 2.3604 2.5421 3.0100 2.1712 3.5068 2.7539
F7 2.3604 1.3376 3.0100 2.5421 2.7539 3.5068 2.1712
F8 2.3604 1.3376 3.0100 2.5421 3.5068 2.7539 2.1712
Maximum atom distance is 4.3298Å 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 111.055 C1 C2 F7 109.054
C1 C2 F8 109.054 C2 C1 Cl3 111.055
C2 C1 F5 109.054 C2 C1 F6 109.054
Cl3 C1 F5 109.563 Cl3 C1 F6 109.563
Cl4 C2 F7 109.563 Cl4 C2 F8 109.563
F5 C1 F6 108.508 F7 C2 F8 108.508

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