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Experimental data for PF6- (Hexafluorophosphate ion)

22 02 02 11 45
Other names
Phosphate(1-), hexafluoro-; hexafluorophosphate(V);
INChI INChIKey SMILES IUPAC name
InChI=1S/F6P/c1-7(2,3,4,5)6/q-1 LJQLCJWAZJINEB-UHFFFAOYSA-N [F-][P+5]([F-])([F-])([F-])([F-])[F-] hexafluorophosphate(V)
State Conformation
1A1G OH
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Hfg(298.15K) enthalpy of formation -2171.00   kJ mol-1 webbook
Hfg(0K) enthalpy of formation     kJ mol-1 webbook
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 PF6- (Hexafluorophosphate ion).
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 PF6- (Hexafluorophosphate ion).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Hexafluorophosphate ion

Point Group Oh


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 PF6- (Hexafluorophosphate ion).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
F-P 6

Connectivity
Atom 1 Atom 2
P1 F2
P1 F3
P1 F4
P1 F5
P1 F6
P1 F7
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A1G
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 1A1G Oh True           Oh 0 0
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 PF6- (Hexafluorophosphate ion).
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 1A1G Oh True       Oh 0 0

Calculated electric quadrupole moments for PF6- (Hexafluorophosphate ion).

References
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squib reference DOI
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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