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

PBEPBEultrafine/cc-pVDZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.1236 0.7709 0.6741   0.6795 0.0891 0.7709
C2 -0.1236 -0.7709 0.6741   0.6669 -0.1577 -0.7709
C3 -0.1236 -0.7709 -0.6741   -0.6795 -0.0891 -0.7709
C4 0.1236 0.7709 -0.6741   -0.6669 0.1577 0.7709
F5 -0.1236 1.6795 1.6156   1.6073 -0.2057 1.6795
F6 0.1236 -1.6795 1.6156   1.6198 0.0412 -1.6795
F7 0.1236 -1.6795 -1.6156   -1.6073 0.2057 -1.6795
F8 -0.1236 1.6795 -1.6156   -1.6198 -0.0412 1.6795
Atom - Atom Distances (Å)
  C1 C2 C3 C4 F5 F6 F7 F8
C1 1.5615 2.0629 1.3481 1.3316 2.6250 3.3536 2.4757
C2 1.5615 1.3481 2.0629 2.6250 1.3316 2.4757 3.3536
C3 2.0629 1.3481 1.5615 3.3536 2.4757 1.3316 2.6250
C4 1.3481 2.0629 1.5615 2.4757 3.3536 2.6250 1.3316
F5 1.3316 2.6250 3.3536 2.4757 3.3680 4.6674 3.2313
F6 2.6250 1.3316 2.4757 3.3536 3.3680 3.2313 4.6674
F7 3.3536 2.4757 1.3316 2.6250 4.6674 3.2313 3.3680
F8 2.4757 3.3536 2.6250 1.3316 3.2313 4.6674 3.3680
Maximum atom distance is 4.6674Å 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 130.114
C1 C4 C3 90.000 C1 C4 F8 135.000
C2 C1 C4 90.000 C2 C1 F5 130.114
C2 C3 C4 90.000 C2 C3 F7 135.000
C3 C2 F6 135.000 C3 C4 F8 130.114
C4 C1 F5 135.000 C4 C3 F7 130.114

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