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 C2F6 (hexafluoroethane) 1A1g D3D

1910171554
InChI=1S/C2F6/c3-1(4,5)2(6,7)8 INChIKey=WMIYKQLTONQJES-UHFFFAOYSA-N

B3PW91/cc-pVDZ


Point group is D3d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.7724   0.7724 0.0000 0.0000
C2 0.0000 0.0000 -0.7724   -0.7724 -0.0000 0.0000
F3 0.0000 1.2538 1.2274   1.2274 -1.2538 0.0000
F4 -1.0858 -0.6269 1.2274   1.2274 0.6269 1.0858
F5 1.0858 -0.6269 1.2274   1.2274 0.6269 -1.0858
F6 0.0000 -1.2538 -1.2274   -1.2274 1.2538 -0.0000
F7 -1.0858 0.6269 -1.2274   -1.2274 -0.6269 1.0858
F8 1.0858 0.6269 -1.2274   -1.2274 -0.6269 -1.0858
Atom - Atom Distances (Å)
  C1 C2 F3 F4 F5 F6 F7 F8
C1 1.5448 1.3338 1.3338 1.3338 2.3604 2.3604 2.3604
C2 1.5448 2.3604 2.3604 2.3604 1.3338 1.3338 1.3338
F3 1.3338 2.3604 2.1716 2.1716 3.5092 2.7565 2.7565
F4 1.3338 2.3604 2.1716 2.1716 2.7565 2.7565 3.5092
F5 1.3338 2.3604 2.1716 2.1716 2.7565 3.5092 2.7565
F6 2.3604 1.3338 3.5092 2.7565 2.7565 2.1716 2.1716
F7 2.3604 1.3338 2.7565 2.7565 3.5092 2.1716 2.1716
F8 2.3604 1.3338 2.7565 3.5092 2.7565 2.1716 2.1716
Maximum atom distance is 3.5092Å between atoms F4 and F8.
picture of hexafluoroethane
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 F6 109.948 C1 C2 F7 109.948
C1 C2 F8 109.948 C2 C1 F3 109.948
C2 C1 F4 109.948 C2 C1 F5 109.948
F3 C1 F4 108.990 F3 C1 F5 108.990
F4 C1 F5 108.990 F6 C2 F7 108.990
F6 C2 F8 108.990 F7 C2 F8 108.990

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