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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/6-311G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0854 1.5715 -0.3770   -0.3605 -0.1395 1.5715
C2 0.2645 0.6727 0.6068   0.6389 -0.1732 0.6727
C3 -0.2645 -0.6727 0.6068   0.5618 0.3501 -0.6727
C4 -0.0854 -1.5715 -0.3770   -0.3854 0.0296 -1.5715
F5 0.6336 2.7748 -0.3862   -0.2897 -0.6831 2.7748
F6 -0.6336 1.3399 -1.4675   -1.5442 0.4129 1.3399
F7 0.9813 1.0518 1.7005   1.8253 -0.7229 1.0518
F8 -0.9813 -1.0518 1.7005   1.5392 1.2187 -1.0518
F9 0.6336 -1.3399 -1.4675   -1.3595 -0.8407 -1.3399
F10 -0.6336 -2.7748 -0.3862   -0.4744 0.5705 -2.7748
Atom - Atom Distances (Å)
  C1 C2 C3 C4 F5 F6 F7 F8 F9 F10
C1 1.3445 2.4752 3.1477 1.3223 1.3266 2.3213 3.5122 3.1569 4.4055
C2 1.3445 1.4457 2.4752 2.3540 2.3568 1.3614 2.3920 2.9137 3.6984
C3 2.4752 1.4457 1.3445 3.6984 2.9137 2.3920 1.3614 2.3568 2.3540
C4 3.1477 2.4752 1.3445 4.4055 3.1569 3.5122 2.3213 1.3266 1.3223
F5 1.3223 2.3540 3.6984 4.4055 2.1986 2.7284 4.6481 4.2545 5.6925
F6 1.3266 2.3568 2.9137 3.1569 2.1986 3.5675 3.9846 2.9643 4.2545
F7 2.3213 1.3614 2.3920 3.5122 2.7284 3.5675 2.8769 3.9846 4.6481
F8 3.5122 2.3920 1.3614 2.3213 4.6481 3.9846 2.8769 3.5675 2.7284
F9 3.1569 2.9137 2.3568 1.3266 4.2545 2.9643 3.9846 3.5675 2.1986
F10 4.4055 3.6984 2.3540 1.3223 5.6925 4.2545 4.6481 2.7284 2.1986
Maximum atom distance is 5.6925Å 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 124.987 C1 C2 F7 118.149
C2 C1 F5 123.932 C2 C1 F6 123.845
C2 C3 C4 124.987 C2 C3 F8 116.858
C3 C2 F7 116.858 C3 C4 F9 123.845
C3 C4 F10 123.932 C4 C3 F8 118.149
F5 C1 F6 112.200 F9 C4 F10 112.200

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