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: Experimental > One molecule all properties

Experimental data for BF3+ (boron trifluoride cation)

22 02 02 11 45
INChI INChIKey SMILES IUPAC name
InChI=1S/BF3/c2-1(3)4/q+1 NSKPQRUNFQYXKZ-UHFFFAOYSA-N F[B+](F)F
State Conformation
2A2' D3H
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference
4 B1 510   2013Gre:151      
5 B2 1791   2013Gre:151      

Calculated vibrational frequencies for BF3+ (boron trifluoride cation).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment

Calculated rotational constants for BF3+ (boron trifluoride cation).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of boron trifluoride cation

Point Group D3h


Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for BF3+ (boron trifluoride cation).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
B-F 3

Connectivity
Atom 1 Atom 2
B1 F2
B1 F3
B1 F4
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 2   2A2'
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
State Config State description Conf description Exp. min. Dipole (Debye) Reference comment Point Group Components
x y z total dipole quadrupole
1 1 2A2' D3h False           D3h 0 1
1 2 2B2 C2V 1S2L False           C2v 1 2
1 3 2B2 C2V 2S1L True          
Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for BF3+ (boron trifluoride cation).
Electric quadrupole moment quadrupole
State Config State description Conf description Exp. min. Quadrupole (D Å) Reference comment Point Group Components
xx yy zz dipole quadrupole
1 1 2A2' D3h False       D3h 0 1
1 2 2B2 C2V 1S2L False       C2v 1 2
1 3 2B2 C2V 2S1L True      

Calculated electric quadrupole moments for BF3+ (boron trifluoride cation).

References
By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to [email protected].
squib reference DOI
2013Gre:151 F Grein "Ground and excited state of BF3+. Coupled cluster and density functional studies" Chem. Phys. 423 (2013) 151-156 10.1016/j.chemphys.2013.07.002

Got a better number? Please email us at [email protected]


Browse
PreviousNext