return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C4F2 (difluorobutadiyne) 1ΣG D*H

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

CCSD=FULL/6-31G(2df,p)


Point group is D∞h
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.6880
C2 0.0000 0.0000 -0.6880
C3 0.0000 0.0000 1.8817
C4 0.0000 0.0000 -1.8817
F5 0.0000 0.0000 3.1481
F6 0.0000 0.0000 -3.1481
Atom - Atom Distances (Å)
  C1 C2 C3 C4 F5 F6
C1 1.3760 1.1937 2.5697 2.4601 3.8361
C2 1.3760 2.5697 1.1937 3.8361 2.4601
C3 1.1937 2.5697 3.7634 1.2664 5.0298
C4 2.5697 1.1937 3.7634 5.0298 1.2664
F5 2.4601 3.8361 1.2664 5.0298 6.2962
F6 3.8361 2.4601 5.0298 1.2664 6.2962
Maximum atom distance is 6.2962Å 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.