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Experimental data for SeF6 (Selenium hexafluoride)

22 02 02 11 45
INChI INChIKey SMILES IUPAC name
InChI=1S/F6Se/c1-7(2,3,4,5)6 LMDVZDMBPZVAIV-UHFFFAOYSA-N F[Se](F)(F)(F)(F)F
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
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
1 A1g 707   webbook      
2 Eg 659          
3 T1u 780          
4 T1u 437          
5 T2g 405          
6 T2u 264          

vibrational zero-point energy: 3841.5 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for SeF6 (Selenium hexafluoride).
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 SeF6 (Selenium hexafluoride).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Selenium hexafluoride

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 SeF6 (Selenium hexafluoride).

Bond descriptions


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

Connectivity
Atom 1 Atom 2
Se1 F2
Se1 F3
Se1 F4
Se1 F5
Se1 F6
Se1 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 SeF6 (Selenium hexafluoride).
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 SeF6 (Selenium hexafluoride).
Electric dipole polarizability (Å3) polarizability
alpha unc. Reference
5.320   1998Gus/Rui:163

Calculated electric dipole polarizability for SeF6 (Selenium hexafluoride).

References
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squib reference DOI
1998Gus/Rui:163 M Gussoni, R Rui, G Zerbi "Electronic and relaxation contribution to linear molecular polarizability. An analysis of the experimental values" J. Mol. Struct. 447 (1998) 163-215 10.1016/S0022-2860(97)00292-5
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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