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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

mPW1PW91/6-31G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1680 1.5723 -0.3720   -0.3753 0.1603 1.5723
C2 0.1626 0.7083 0.5876   0.5908 -0.1505 0.7083
C3 -0.1626 -0.7083 0.5876   0.5842 0.1746 -0.7083
C4 0.1680 -1.5723 -0.3720   -0.3685 -0.1756 -1.5723
F5 0.1626 2.8393 -0.3524   -0.3490 -0.1697 2.8393
F6 -0.8189 1.2383 -1.4598   -1.4762 0.7889 1.2383
F7 0.8187 1.1587 1.6684   1.6848 -0.7844 1.1587
F8 -0.8187 -1.1587 1.6684   1.6512 0.8527 -1.1587
F9 0.8189 -1.2383 -1.4598   -1.4427 -0.8487 -1.2383
F10 -0.1626 -2.8393 -0.3524   -0.3556 0.1553 -2.8393
Atom - Atom Distances (Å)
  C1 C2 C3 C4 F5 F6 F7 F8 F9 F10
C1 1.3329 2.4742 3.1625 1.3096 1.3109 2.3038 3.4705 3.1713 4.4116
C2 1.3329 1.4534 2.4742 2.3291 2.3315 1.3422 2.3699 2.9003 3.6844
C3 2.4742 1.4534 1.3329 3.6844 2.9003 2.3699 1.3422 2.3315 2.3291
C4 3.1625 2.4742 1.3329 4.4116 3.1713 3.4705 2.3038 1.3109 1.3096
F5 1.3096 2.3291 3.6844 4.4116 2.1801 2.7089 4.5859 4.2760 5.6879
F6 1.3109 2.3315 2.9003 3.1713 2.1801 3.5318 3.9409 2.9693 4.2760
F7 2.3038 1.3422 2.3699 3.4705 2.7089 3.5318 2.8375 3.9409 4.5859
F8 3.4705 2.3699 1.3422 2.3038 4.5859 3.9409 2.8375 3.5318 2.7089
F9 3.1713 2.9003 2.3315 1.3109 4.2760 2.9693 3.9409 3.5318 2.1801
F10 4.4116 3.6844 2.3291 1.3096 5.6879 4.2760 4.5859 2.7089 2.1801
Maximum atom distance is 5.6879Å 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 125.193 C1 C2 F7 118.907
C2 C1 F5 123.628 C2 C1 F6 123.738
C2 C3 C4 125.193 C2 C3 F8 115.878
C3 C2 F7 115.878 C3 C4 F9 123.738
C3 C4 F10 123.628 C4 C3 F8 118.907
F5 C1 F6 112.594 F9 C4 F10 112.594

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