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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

MP2/CEP-121G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.1008 1.5890 -0.3668   -0.3646 -0.1084 1.5890
C2 0.2934 0.6674 0.5986   0.6046 -0.2808 0.6674
C3 -0.2934 -0.6674 0.5986   0.5924 0.3059 -0.6674
C4 -0.1008 -1.5890 -0.3668   -0.3688 0.0931 -1.5890
F5 0.6747 2.7843 -0.3856   -0.3713 -0.6826 2.7843
F6 -0.6747 1.3897 -1.4295   -1.4433 0.6446 1.3897
F7 1.0840 0.9936 1.6605   1.6828 -1.0490 0.9936
F8 -1.0840 -0.9936 1.6605   1.6374 1.1185 -0.9936
F9 0.6747 -1.3897 -1.4295   -1.4150 -0.7045 -1.3897
F10 -0.6747 -2.7843 -0.3856   -0.3996 0.6665 -2.7843
Atom - Atom Distances (Å)
  C1 C2 C3 C4 F5 F6 F7 F8 F9 F10
C1 1.3485 2.4857 3.1844 1.3261 1.3306 2.3304 3.4904 3.2143 4.4416
C2 1.3485 1.4581 2.4857 2.3654 2.3605 1.3634 2.4049 2.9138 3.7175
C3 2.4857 1.4581 1.3485 3.7175 2.9138 2.4049 1.3634 2.3605 2.3654
C4 3.1844 2.4857 1.3485 4.4416 3.2143 3.4904 2.3304 1.3306 1.3261
F5 1.3261 2.3654 3.7175 4.4416 2.2035 2.7496 4.6424 4.3026 5.7298
F6 1.3306 2.3605 2.9138 3.2143 2.2035 3.5774 3.9237 3.0897 4.3026
F7 2.3304 1.3634 2.4049 3.4904 2.7496 3.5774 2.9409 3.9237 4.6424
F8 3.4904 2.4049 1.3634 2.3304 4.6424 3.9237 2.9409 3.5774 2.7496
F9 3.2143 2.9138 2.3605 1.3306 4.3026 3.0897 3.9237 3.5774 2.2035
F10 4.4416 3.7175 2.3654 1.3261 5.7298 4.3026 4.6424 2.7496 2.2035
Maximum atom distance is 5.7298Å 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 124.621 C1 C2 F7 118.482
C2 C1 F5 124.357 C2 C1 F6 123.549
C2 C3 C4 124.621 C2 C3 F8 116.896
C3 C2 F7 116.896 C3 C4 F9 123.549
C3 C4 F10 124.357 C4 C3 F8 118.482
F5 C1 F6 112.084 F9 C4 F10 112.084

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