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 CHF2CHF2 (1,1,2,2-tetrafluoroethane) 1AG C2H

1910171554
InChI=1S/C2H2F4/c3-1(4)2(5)6/h1-2H INChIKey=WXGNWUVNYMJENI-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 -0.2439 0.7210 0.0000   0.6838 0.0000 -0.3344
C2 0.2439 -0.7210 0.0000   -0.6838 0.0000 0.3344
H3 -1.3383 0.7774 0.0000   0.5992 0.0000 -1.4270
H4 1.3383 -0.7774 0.0000   -0.5992 0.0000 1.4270
F5 0.2439 1.3410 1.1020   1.3612 1.1020 0.0697
F6 0.2439 1.3410 -1.1020   1.3612 -1.1020 0.0697
F7 -0.2439 -1.3410 1.1020   -1.3612 1.1020 -0.0697
F8 -0.2439 -1.3410 -1.1020   -1.3612 -1.1020 -0.0697
Atom - Atom Distances (Å)
  C1 C2 H3 H4 F5 F6 F7 F8
C1 1.5223 1.0959 2.1791 1.3552 1.3552 2.3380 2.3380
C2 1.5223 2.1791 1.0959 2.3380 2.3380 1.3552 1.3552
H3 1.0959 2.1791 3.0954 2.0088 2.0088 2.6267 2.6267
H4 2.1791 1.0959 3.0954 2.6267 2.6267 2.0088 2.0088
F5 1.3552 2.3380 2.0088 2.6267 2.2040 2.7259 3.5055
F6 1.3552 2.3380 2.0088 2.6267 2.2040 3.5055 2.7259
F7 2.3380 1.3552 2.6267 2.0088 2.7259 3.5055 2.2040
F8 2.3380 1.3552 2.6267 2.0088 3.5055 2.7259 2.2040
Maximum atom distance is 3.5055Å between atoms F5 and F8.
picture of 1,1,2,2-tetrafluoroethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 F7 108.542 C1 C2 F8 108.542
C2 C1 F5 108.542 C2 C1 F6 108.542
F5 C1 F6 108.808 F7 C2 F8 108.808
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 111.638 C2 C1 H3 111.638
H3 C1 F5 109.627 H3 C1 F6 109.627
H4 C2 F7 109.627 H4 C2 F8 109.627

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