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Geometry for C4F6 (perfluorobutadiene) 1A C2

1910171554
InChI=1S/C4F6/c5-1(3(7)8)2(6)4(9)10 INChIKey=LGPPATCNSOSOQH-UHFFFAOYSA-N

HF/6-31G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1569 1.5607 -0.3702   -0.3922 0.0885 1.5607
C2 0.1485 0.7138 0.5810   0.5981 -0.0429 0.7138
C3 -0.1485 -0.7138 0.5810   0.5453 0.2494 -0.7138
C4 0.1569 -1.5607 -0.3702   -0.3365 -0.2202 -1.5607
F5 0.1485 2.8177 -0.3520   -0.3200 -0.2087 2.8177
F6 -0.7879 1.2313 -1.4553   -1.5722 0.5167 1.2313
F7 0.7678 1.1677 1.6668   1.7768 -0.4593 1.1677
F8 -0.7678 -1.1677 1.6668   1.5038 1.0518 -1.1677
F9 0.7879 -1.2313 -1.4553   -1.2921 -1.0341 -1.2313
F10 -0.1485 -2.8177 -0.3520   -0.3728 0.0836 -2.8177
Atom - Atom Distances (Å)
  C1 C2 C3 C4 F5 F6 F7 F8 F9 F10
C1 1.3097 2.4654 3.1371 1.2937 1.2977 2.2714 3.4593 3.1408 4.3784
C2 1.3097 1.4581 2.4654 2.3015 2.3002 1.3299 2.3577 2.8876 3.6647
C3 2.4654 1.4581 1.3097 3.6647 2.8876 2.3577 1.3299 2.3002 2.3015
C4 3.1371 2.4654 1.3097 4.3784 3.1408 3.4593 2.2714 1.2977 1.2937
F5 1.2937 2.3015 3.6647 4.3784 2.1473 2.6799 4.5606 4.2451 5.6433
F6 1.2977 2.3002 2.8876 3.1408 2.1473 3.4888 3.9374 2.9236 4.2451
F7 2.2714 1.3299 2.3577 3.4593 2.6799 3.4888 2.7950 3.9374 4.5606
F8 3.4593 2.3577 1.3299 2.2714 4.5606 3.9374 2.7950 3.4888 2.6799
F9 3.1408 2.8876 2.3002 1.2977 4.2451 2.9236 3.9374 3.4888 2.1473
F10 4.3784 3.6647 2.3015 1.2937 5.6433 4.2451 4.5606 2.6799 2.1473
Maximum atom distance is 5.6433Å between atoms F5 and F10.
picture of perfluorobutadiene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 125.844 C1 C2 F7 118.743
C2 C1 F5 124.266 C2 C1 F6 123.815
C2 C3 C4 125.844 C2 C3 F8 115.404
C3 C2 F7 115.404 C3 C4 F9 123.815
C3 C4 F10 124.266 C4 C3 F8 118.743
F5 C1 F6 111.912 F9 C4 F10 111.912

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