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 BF3+ (boron trifluoride cation) 1A' D3H

1910171554
InChI=1S/BF3/c2-1(3)4 INChIKey=WTEOIRVLGSZEPR-UHFFFAOYSA-N

QCISD(T)/aug-cc-pVTZ


Point group is D3h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
B1 0.0000 0.0000 0.0000   0.0000 0.0000 0.0000
F2 0.0000 1.3159 0.0000   -0.3377 1.2718 0.0000
F3 1.1396 -0.6579 0.0000   1.2703 -0.3434 0.0000
F4 -1.1396 -0.6579 0.0000   -0.9325 -0.9284 0.0000
Atom - Atom Distances (Å)
  B1 F2 F3 F4
B1 1.3159 1.3159 1.3159
F2 1.3159 2.2792 2.2792
F3 1.3159 2.2792 2.2792
F4 1.3159 2.2792 2.2792
Maximum atom distance is 2.2792Å between atoms F2 and F3.
picture of boron trifluoride cation
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
F2 B1 F3 120.000 F2 B1 F4 120.000
F3 B1 F4 120.000

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