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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

PBEPBEultrafine/6-31G**


Point group is D∞h
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.6822
C2 0.0000 0.0000 -0.6822
C3 0.0000 0.0000 1.9029
C4 0.0000 0.0000 -1.9029
F5 0.0000 0.0000 3.1921
F6 0.0000 0.0000 -3.1921
Atom - Atom Distances (Å)
  C1 C2 C3 C4 F5 F6
C1 1.3643 1.2208 2.5851 2.5100 3.8743
C2 1.3643 2.5851 1.2208 3.8743 2.5100
C3 1.2208 2.5851 3.8059 1.2892 5.0950
C4 2.5851 1.2208 3.8059 5.0950 1.2892
F5 2.5100 3.8743 1.2892 5.0950 6.3842
F6 3.8743 2.5100 5.0950 1.2892 6.3842
Maximum atom distance is 6.3842Å 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.