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 C2F2 (difluoroacetylene) 1Σg D*H

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

MP2/3-21G*


Point group is D∞h
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.6006
C2 0.0000 0.0000 -0.6006
F3 0.0000 0.0000 1.9270
F4 0.0000 0.0000 -1.9270
Atom - Atom Distances (Å)
  C1 C2 F3 F4
C1 1.2011 1.3264 2.5275
C2 1.2011 2.5275 1.3264
F3 1.3264 2.5275 3.8539
F4 2.5275 1.3264 3.8539
Maximum atom distance is 3.8539Å 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.