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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=FULL/cc-pVDZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0919 1.5611 -0.3762   -0.3494 -0.1669 1.5611
C2 0.2742 0.6723 0.6157   0.6588 -0.1424 0.6723
C3 -0.2742 -0.6723 0.6157   0.5466 0.3943 -0.6723
C4 -0.0919 -1.5611 -0.3762   -0.3870 0.0130 -1.5611
F5 0.6312 2.7605 -0.3996   -0.2620 -0.6996 2.7605
F6 -0.6312 1.3145 -1.4513   -1.5497 0.3210 1.3145
F7 1.0073 1.0375 1.6912   1.8615 -0.6400 1.0375
F8 -1.0073 -1.0375 1.6912   1.4494 1.3319 -1.0375
F9 0.6312 -1.3145 -1.4513   -1.2915 -0.9148 -1.3145
F10 -0.6312 -2.7605 -0.3996   -0.5203 0.5361 -2.7605
Atom - Atom Distances (Å)
  C1 C2 C3 C4 F5 F6 F7 F8 F9 F10
C1 1.3443 2.4710 3.1276 1.3153 1.3189 2.3208 3.4978 3.1170 4.3817
C2 1.3443 1.4520 2.4710 2.3493 2.3462 1.3518 2.3920 2.8892 3.6925
C3 2.4710 1.4520 1.3443 3.6925 2.8892 2.3920 1.3518 2.3462 2.3493
C4 3.1276 2.4710 1.3443 4.3817 3.1170 3.4978 2.3208 1.3189 1.3153
F5 1.3153 2.3493 3.6925 4.3817 2.1887 2.7352 4.6347 4.2085 5.6634
F6 1.3189 2.3462 2.8892 3.1170 2.1887 3.5548 3.9431 2.9164 4.2085
F7 2.3208 1.3518 2.3920 3.4978 2.7352 3.5548 2.8921 3.9431 4.6347
F8 3.4978 2.3920 1.3518 2.3208 4.6347 3.9431 2.8921 3.5548 2.7352
F9 3.1170 2.8892 2.3462 1.3189 4.2085 2.9164 3.9431 3.5548 2.1887
F10 4.3817 3.6925 2.3493 1.3153 5.6634 4.2085 4.6347 2.7352 2.1887
Maximum atom distance is 5.6634Å 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 124.126 C1 C2 F7 118.810
C2 C1 F5 124.087 C2 C1 F6 123.519
C2 C3 C4 124.126 C2 C3 F8 117.064
C3 C2 F7 117.064 C3 C4 F9 123.519
C3 C4 F10 124.087 C4 C3 F8 118.810
F5 C1 F6 112.381 F9 C4 F10 112.381

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