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 HCCF (Fluoroacetylene) 1Σ C*V

1910171554
InChI=1S/C2HF/c1-2-3/h1H INChIKey=IAWCIZWLKMTPLL-UHFFFAOYSA-N

B3LYP/aug-cc-pVQZ


Point group is C∞v
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 -0.0952
C2 0.0000 0.0000 -1.2861
F3 0.0000 0.0000 1.1815
H4 0.0000 0.0000 -2.3456
Atom - Atom Distances (Å)
  C1 C2 F3 H4
C1 1.1908 1.2767 2.2504
C2 1.1908 2.4676 1.0595
F3 1.2767 2.4676 3.5271
H4 2.2504 1.0595 3.5271
Maximum atom distance is 3.5271Å between atoms F3 and H4.
picture of Fluoroacetylene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 F3 180.000
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 180.000

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