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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

QCISD(T)/cc-pVTZ


Point group is D∞h
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.6901
C2 0.0000 0.0000 -0.6901
C3 0.0000 0.0000 1.8967
C4 0.0000 0.0000 -1.8967
F5 0.0000 0.0000 3.1771
F6 0.0000 0.0000 -3.1771
Atom - Atom Distances (Å)
  C1 C2 C3 C4 F5 F6
C1 1.3803 1.2066 2.5868 2.4870 3.8672
C2 1.3803 2.5868 1.2066 3.8672 2.4870
C3 1.2066 2.5868 3.7934 1.2804 5.0738
C4 2.5868 1.2066 3.7934 5.0738 1.2804
F5 2.4870 3.8672 1.2804 5.0738 6.3542
F6 3.8672 2.4870 5.0738 1.2804 6.3542
Maximum atom distance is 6.3542Å 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.