return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Geometry for C2F2 (difluoroacetylene) 1Σg D*H

1910171554
InChI=1S/C2F2/c3-1-2-4 INChIKey=BWTZYYGAOGUPFQ-UHFFFAOYSA-N

wB97X-D/6-31G*


Point group is D∞h
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.5943
C2 0.0000 0.0000 -0.5943
F3 0.0000 0.0000 1.8813
F4 0.0000 0.0000 -1.8813
Atom - Atom Distances (Å)
  C1 C2 F3 F4
C1 1.1886 1.2869 2.4756
C2 1.1886 2.4756 1.2869
F3 1.2869 2.4756 3.7625
F4 2.4756 1.2869 3.7625
Maximum atom distance is 3.7625Å between atoms F3 and F4.
picture of difluoroacetylene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 F4 180.000 C2 C1 F3 180.000

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