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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

PBEPBE/cc-pVTZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0869 1.5788 -0.3750   -0.3522 -0.1553 1.5788
C2 0.2646 0.6723 0.5999   0.6388 -0.1480 0.6723
C3 -0.2646 -0.6723 0.5999   0.5400 0.3719 -0.6723
C4 -0.0869 -1.5788 -0.3750   -0.3846 0.0154 -1.5788
F5 0.6403 2.7783 -0.3760   -0.2499 -0.6992 2.7783
F6 -0.6403 1.3649 -1.4608   -1.5546 0.3565 1.3649
F7 0.9948 1.0393 1.6868   1.8428 -0.6625 1.0393
F8 -0.9948 -1.0393 1.6868   1.4716 1.2920 -1.0393
F9 0.6403 -1.3649 -1.4608   -1.3157 -0.9017 -1.3649
F10 -0.6403 -2.7783 -0.3760   -0.4888 0.5589 -2.7783
Atom - Atom Distances (Å)
  C1 C2 C3 C4 F5 F6 F7 F8 F9 F10
C1 1.3430 2.4782 3.1623 1.3210 1.3242 2.3165 3.5036 3.1860 4.4173
C2 1.3430 1.4451 2.4782 2.3513 2.3548 1.3598 2.3868 2.9220 3.6984
C3 2.4782 1.4451 1.3430 3.6984 2.9220 2.3868 1.3598 2.3548 2.3513
C4 3.1623 2.4782 1.3430 4.4173 3.1860 3.5036 2.3165 1.3242 1.3210
F5 1.3210 2.3513 3.6984 4.4173 2.1942 2.7212 4.6370 4.2829 5.7022
F6 1.3242 2.3548 2.9220 3.1860 2.1942 3.5619 3.9766 3.0154 4.2829
F7 2.3165 1.3598 2.3868 3.5036 2.7212 3.5619 2.8772 3.9766 4.6370
F8 3.5036 2.3868 1.3598 2.3165 4.6370 3.9766 2.8772 3.5619 2.7212
F9 3.1860 2.9220 2.3548 1.3242 4.2829 3.0154 3.9766 3.5619 2.1942
F10 4.4173 3.6984 2.3513 1.3210 5.7022 4.2829 4.6370 2.7212 2.1942
Maximum atom distance is 5.7022Å 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 125.419 C1 C2 F7 117.980
C2 C1 F5 123.911 C2 C1 F6 123.981
C2 C3 C4 125.419 C2 C3 F8 116.599
C3 C2 F7 116.599 C3 C4 F9 123.981
C3 C4 F10 123.911 C4 C3 F8 117.980
F5 C1 F6 112.094 F9 C4 F10 112.094

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