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 F2CCCF2 (tetrafluoroallene) 1A1 D2D

1910171554
InChI=1S/C3F4/c4-2(5)1-3(6)7 INChIKey=PWWKERINVYVSIE-UHFFFAOYSA-N

PBEPBE/Def2TZVPP


Point group is D2d
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.0000   0.0000 0.0000 0.0000
C2 0.0000 0.0000 1.3020   1.3020 0.0000 0.0000
C3 0.0000 0.0000 -1.3020   -1.3020 0.0000 0.0000
F4 0.0000 1.0843 2.0737   2.0737 1.0843 0.0000
F5 0.0000 -1.0843 2.0737   2.0737 -1.0843 0.0000
F6 1.0843 0.0000 -2.0737   -2.0737 0.0000 1.0843
F7 -1.0843 0.0000 -2.0737   -2.0737 0.0000 -1.0843
Atom - Atom Distances (Å)
  C1 C2 C3 F4 F5 F6 F7
C1 1.3020 1.3020 2.3400 2.3400 2.3400 2.3400
C2 1.3020 2.6040 1.3309 1.3309 3.5455 3.5455
C3 1.3020 2.6040 3.5455 3.5455 1.3309 1.3309
F4 2.3400 1.3309 3.5455 2.1687 4.4217 4.4217
F5 2.3400 1.3309 3.5455 2.1687 4.4217 4.4217
F6 2.3400 3.5455 1.3309 4.4217 4.4217 2.1687
F7 2.3400 3.5455 1.3309 4.4217 4.4217 2.1687
Maximum atom distance is 4.4217Å between atoms F4 and F6.
picture of tetrafluoroallene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 F4 125.438 C1 C2 F5 125.438
C1 C3 F6 125.438 C1 C3 F7 125.438
C2 C1 C3 180.000 F4 C2 F5 109.124
F6 C3 F7 109.124

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