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Experimental data for BF3- (Borane, trifluoro- anion)

22 02 02 11 45
INChI INChIKey SMILES IUPAC name
InChI=1S/BF3/c2-1(3)4/q-1 ILNRIZQJTIUWSM-UHFFFAOYSA-N F[B-](F)F
State Conformation
2A1 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

Calculated vibrational frequencies for BF3- (Borane, trifluoro- anion).
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- (Borane, trifluoro- anion).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Borane, trifluoro- anion

Point Group C3v


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- (Borane, trifluoro- anion).

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   2A1
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 2A1 D3h False           D3h 0 1
1 2 2A1 C3v True           C3v 1 1
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- (Borane, trifluoro- anion).
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 2A1 D3h False       D3h 0 1
1 2 2A1 C3v True       C3v 1 1

Calculated electric quadrupole moments for BF3- (Borane, trifluoro- anion).

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