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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

B3LYP/6-31+G**


Point group is D∞h
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.6850
C2 0.0000 0.0000 -0.6850
C3 0.0000 0.0000 1.8921
C4 0.0000 0.0000 -1.8921
F5 0.0000 0.0000 3.1785
F6 0.0000 0.0000 -3.1785
Atom - Atom Distances (Å)
  C1 C2 C3 C4 F5 F6
C1 1.3700 1.2071 2.5770 2.4935 3.8635
C2 1.3700 2.5770 1.2071 3.8635 2.4935
C3 1.2071 2.5770 3.7841 1.2865 5.0706
C4 2.5770 1.2071 3.7841 5.0706 1.2865
F5 2.4935 3.8635 1.2865 5.0706 6.3570
F6 3.8635 2.4935 5.0706 1.2865 6.3570
Maximum atom distance is 6.3570Å 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.