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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

QCISD/6-311G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0963 1.5750 -0.3693   -0.3430 -0.1673 1.5750
C2 0.2842 0.6723 0.5931   0.6375 -0.1614 0.6723
C3 -0.2842 -0.6723 0.5931   0.5253 0.3957 -0.6723
C4 -0.0963 -1.5750 -0.3693   -0.3811 0.0214 -1.5750
F5 0.6379 2.7681 -0.3745   -0.2412 -0.6993 2.7681
F6 -0.6379 1.3560 -1.4374   -1.5350 0.3414 1.3560
F7 1.0300 1.0034 1.6627   1.8334 -0.6813 1.0034
F8 -1.0300 -1.0034 1.6627   1.4265 1.3382 -1.0034
F9 0.6379 -1.3560 -1.4374   -1.2831 -0.9092 -1.3560
F10 -0.6379 -2.7681 -0.3745   -0.4931 0.5513 -2.7681
Atom - Atom Distances (Å)
  C1 C2 C3 C4 F5 F6 F7 F8 F9 F10
C1 1.3328 2.4741 3.1558 1.3103 1.3144 2.3082 3.4707 3.1662 4.4047
C2 1.3328 1.4598 2.4741 2.3353 2.3324 1.3454 2.3831 2.8917 3.6909
C3 2.4741 1.4598 1.3328 3.6909 2.8917 2.3831 1.3454 2.3324 2.3353
C4 3.1558 2.4741 1.3328 4.4047 3.1662 3.4707 2.3082 1.3144 1.3103
F5 1.3103 2.3353 3.6909 4.4047 2.1797 2.7237 4.5996 4.2588 5.6812
F6 1.3144 2.3324 2.8917 3.1662 2.1797 3.5379 3.9155 2.9971 4.2588
F7 2.3082 1.3454 2.3831 3.4707 2.7237 3.5379 2.8760 3.9155 4.5996
F8 3.4707 2.3831 1.3454 2.3082 4.5996 3.9155 2.8760 3.5379 2.7237
F9 3.1662 2.8917 2.3324 1.3144 4.2588 2.9971 3.9155 3.5379 2.1797
F10 4.4047 3.6909 2.3353 1.3103 5.6812 4.2588 4.5996 2.7237 2.1797
Maximum atom distance is 5.6812Å 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 124.677 C1 C2 F7 119.049
C2 C1 F5 124.147 C2 C1 F6 123.550
C2 C3 C4 124.677 C2 C3 F8 116.266
C3 C2 F7 116.266 C3 C4 F9 123.550
C3 C4 F10 124.147 C4 C3 F8 119.049
F5 C1 F6 112.291 F9 C4 F10 112.291

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