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Experimental data for SeF4 (Selenium tetrafluoride)

22 02 02 11 45
Other names
tetrafluoroselenium;
INChI INChIKey SMILES IUPAC name
InChI=1S/F4Se/c1-5(2,3)4 PMOBWAXBGUSOPS-UHFFFAOYSA-N F[Se](F)(F)F
State Conformation
1A1 C2V
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 A1 747   1976Pil/Kum:226-228      
2 A1 571          
3 A1 361           reassigned from 7
4 A1 156          
5 A2            
6 B1 733          
7 B1 250           reassigned from 9
8 B2 622          
9 B2 409           reassigned from 3

vibrational zero-point energy: 1924.5 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for SeF4 (Selenium tetrafluoride).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
0.17879 0.11325 0.09275 1968Bow/Bro:454-460

Calculated rotational constants for SeF4 (Selenium tetrafluoride).
Product of moments of inertia moments of inertia
2551116amu3Å6   1.1681487588009E-113gm3 cm6
Geometric Data
picture of Selenium tetrafluoride

Point Group C2v


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
rFSe 1.682 0.000 1 4 1968Bow/Bro:454-460
rFSe 1.771 0.000 1 2 1968Bow/Bro:454-460
aFSeF 100.55 0.03 4 1 5 1968Bow/Bro:454-460
aFSeF 169.2 0.2 2 1 3 1968Bow/Bro:454-460

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for SeF4 (Selenium tetrafluoride).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
F-Se 4

Connectivity
Atom 1 Atom 2
Se1 F2
Se1 F3
Se1 F4
Se1 F5
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A1
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 1A1 C2v True     1.779 1.779 1968Bow/Bro:454-460 MW +-0.057 D μ0 C2v 1 2
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 SeF4 (Selenium tetrafluoride).
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 1A1 C2v True       C2v 1 2

Calculated electric quadrupole moments for SeF4 (Selenium tetrafluoride).

References
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squib reference DOI
1968Bow/Bro:454-460 IC Bowater, RD Brown, FR Burden "Microwave spectrum, dipole moment, and structure analysis of selenium tetrafluoride" J. Mol. Spec. 28, 454-460, 1968 10.1016/0022-2852(68)90178-1
1976Pil/Kum:226-228 MGK Pillai, V Kumar "Classification of fundamental frequencies of selenium tetrafluoride and tellerium tetrafluoride based on a modified UBFF" Indian J. of Pure and Appl. Phys.  

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