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Experimental data for SiF3 (Silicon trifluoride radical)

22 02 02 11 45
Other names
trifluorosilyl radical;
INChI INChIKey SMILES IUPAC name
InChI=1S/F3Si/c1-4(2)3 ATVLVRVBCRICNU-UHFFFAOYSA-N F[Si](F)F
State Conformation
2A1 C3V
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 -1085.33   kJ mol-1 webbook
Hfg(0K) enthalpy of formation     kJ mol-1 webbook
Entropy (298.15K) entropy 282.37   J K-1 mol-1 webbook
Heat Capacity (298.15K) heat capacity 59.59   J K-1 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
1 A1 835   webbook      
2 A1 406   webbook      
3 E 959   webbook      
4 E 290   webbook      

vibrational zero-point energy: 1869.0 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for SiF3 (Silicon trifluoride radical).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  0.25048   1999Tan/Sai:9242

Calculated rotational constants for SiF3 (Silicon trifluoride radical).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Silicon trifluoride radical

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
rFSi 1.565   1 2 1999Tan/Sai:9242
aFSiF 109.94 2 1 3 fixed

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for SiF3 (Silicon trifluoride radical).

Bond descriptions


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

Connectivity
Atom 1 Atom 2
Si1 F2
Si1 F3
Si1 F4
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 2   2A1

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
9.990 0.240     webbook

Electron Affinity (eV)
Electron Affinity unc. reference
2.410 0.220 webbook
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 C3v True     1.200 1.200 1998Wei/Hai:3134 ± 0.1 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 SiF3 (Silicon trifluoride radical).
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 C3v True       C3v 1 1

Calculated electric quadrupole moments for SiF3 (Silicon trifluoride radical).

References
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squib reference DOI
1998Wei/Hai:3134 MA Weibel, TD Hain, TJ Curtiss "Hexapole-selected supersonic beams of reactive radicals: CF3, SiF3, SH, CH, and C2H" J. Chem. Phys. 108(8) 3134, 1998 10.1063/1.475711
1999Tan/Sai:9242 M Tanimoto, S Saito "Microwave spectroscopic study of the SiF3 radical: Spin-rotation interaction and molecular structure" J. Chem.Phys. 111(20) 9242, 1999 10.1063/1.479838
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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