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 C4F4 (tetrafluorcyclobutadiene) 1AG C2H

1910171554
InChI=1S/C4F4/c5-1-2(6)4(8)3(1)7 INChIKey=CZCWNUQRLNESIL-UHFFFAOYSA-N

LSDA/3-21G


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0002 0.8021 0.6647   0.6638 -0.0354 0.8021
C2 0.0002 -0.8021 0.6647   0.6638 -0.0350 -0.8021
C3 0.0002 -0.8021 -0.6647   -0.6638 0.0354 -0.8021
C4 -0.0002 0.8021 -0.6647   -0.6638 0.0350 0.8021
F5 0.0002 1.6650 1.6713   1.6690 -0.0883 1.6650
F6 -0.0002 -1.6650 1.6713   1.6690 -0.0887 -1.6650
F7 -0.0002 -1.6650 -1.6713   -1.6690 0.0883 -1.6650
F8 0.0002 1.6650 -1.6713   -1.6690 0.0887 1.6650
Atom - Atom Distances (Å)
  C1 C2 C3 C4 F5 F6 F7 F8
C1 1.6042 2.0835 1.3295 1.3258 2.6645 3.3976 2.4903
C2 1.6042 1.3295 2.0835 2.6645 1.3258 2.4903 3.3976
C3 2.0835 1.3295 1.6042 3.3976 2.4903 1.3258 2.6645
C4 1.3295 2.0835 1.6042 2.4903 3.3976 2.6645 1.3258
F5 1.3258 2.6645 3.3976 2.4903 3.3300 4.7183 3.3426
F6 2.6645 1.3258 2.4903 3.3976 3.3300 3.3426 4.7183
F7 3.3976 2.4903 1.3258 2.6645 4.7183 3.3426 3.3300
F8 2.4903 3.3976 2.6645 1.3258 3.3426 4.7183 3.3300
Maximum atom distance is 4.7183Å between atoms F5 and F7.
picture of tetrafluorcyclobutadiene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 90.000 C1 C2 F6 130.606
C1 C4 C3 90.000 C1 C4 F8 139.394
C2 C1 C4 90.000 C2 C1 F5 130.606
C2 C3 C4 90.000 C2 C3 F7 139.394
C3 C2 F6 139.394 C3 C4 F8 130.606
C4 C1 F5 139.394 C4 C3 F7 130.606

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