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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

HSEh1PBE/cc-pVTZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.1799 1.5582 -0.3719   -0.3988 0.1077 1.5582
C2 0.1472 0.7065 0.5935   0.6105 -0.0345 0.7065
C3 -0.1472 -0.7065 0.5935   0.5558 0.2549 -0.7065
C4 0.1799 -1.5582 -0.3719   -0.3320 -0.2458 -1.5582
F5 0.1472 2.8211 -0.3697   -0.3360 -0.2133 2.8211
F6 -0.8486 1.2263 -1.4452   -1.5777 0.5655 1.2263
F7 0.7972 1.1800 1.6672   1.7862 -0.4737 1.1800
F8 -0.7972 -1.1800 1.6672   1.4902 1.0929 -1.1800
F9 0.8486 -1.2263 -1.4452   -1.2625 -1.1022 -1.2263
F10 -0.1472 -2.8211 -0.3697   -0.3906 0.0760 -2.8211
Atom - Atom Distances (Å)
  C1 C2 C3 C4 F5 F6 F7 F8 F9 F10
C1 1.3283 2.4622 3.1372 1.3046 1.3075 2.2925 3.4694 3.1565 4.3795
C2 1.3283 1.4434 2.4622 2.3236 2.3277 1.3414 2.3672 2.8955 3.6687
C3 2.4622 1.4434 1.3283 3.6687 2.8955 2.3672 1.3414 2.3277 2.3236
C4 3.1372 2.4622 1.3283 4.3795 3.1565 3.4694 2.2925 1.3075 1.3046
F5 1.3046 2.3236 3.6687 4.3795 2.1661 2.6953 4.5881 4.2462 5.6499
F6 1.3075 2.3277 2.8955 3.1565 2.1661 3.5210 3.9345 2.9825 4.2462
F7 2.2925 1.3414 2.3672 3.4694 2.6953 3.5210 2.8481 3.9345 4.5881
F8 3.4694 2.3672 1.3414 2.2925 4.5881 3.9345 2.8481 3.5210 2.6953
F9 3.1565 2.8955 2.3277 1.3075 4.2462 2.9825 3.9345 3.5210 2.1661
F10 4.3795 3.6687 2.3236 1.3046 5.6499 4.2462 4.5881 2.6953 2.1661
Maximum atom distance is 5.6499Å 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 125.274 C1 C2 F7 118.340
C2 C1 F5 123.903 C2 C1 F6 124.042
C2 C3 C4 125.274 C2 C3 F8 116.384
C3 C2 F7 116.384 C3 C4 F9 124.042
C3 C4 F10 123.903 C4 C3 F8 118.340
F5 C1 F6 112.047 F9 C4 F10 112.047

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