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Geometry for C4F2 (difluorobutadiyne) 1ΣG D*H

1910171554
InChI=1S/C4F2/c5-3-1-2-4-6 INChIKey=XOQUBARPWKCNSI-UHFFFAOYSA-N

BLYP/6-31G


Point group is D∞h
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.6827
C2 0.0000 0.0000 -0.6827
C3 0.0000 0.0000 1.9057
C4 0.0000 0.0000 -1.9057
F5 0.0000 0.0000 3.2386
F6 0.0000 0.0000 -3.2386
Atom - Atom Distances (Å)
  C1 C2 C3 C4 F5 F6
C1 1.3653 1.2230 2.5883 2.5559 3.9212
C2 1.3653 2.5883 1.2230 3.9212 2.5559
C3 1.2230 2.5883 3.8113 1.3329 5.1442
C4 2.5883 1.2230 3.8113 5.1442 1.3329
F5 2.5559 3.9212 1.3329 5.1442 6.4771
F6 3.9212 2.5559 5.1442 1.3329 6.4771
Maximum atom distance is 6.4771Å between atoms F5 and F6.
picture of difluorobutadiyne
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 180.000 C1 C3 F5 180.000
C2 C1 C3 180.000 C2 C4 F6 180.000

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