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Experimental data for SiF4 (Silicon tetrafluoride)

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Other names
Silane, tetrafluoro-; Silicon fluoride; Silicon fluoride (SiF4); Silicon tetrafluoride; Tetrafluorosilane; perfluorosilane;
INChI INChIKey SMILES IUPAC name
InChI=1S/F4Si/c1-5(2,3)4 ABTOQLMXBSRXSM-UHFFFAOYSA-N F[Si](F)(F)F perfluorosilane
State Conformation
1A1 TD
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 -1615.00 0.80 kJ mol-1 CODATA
Hfg(0K) enthalpy of formation -1609.49 0.80 kJ mol-1 CODATA
Entropy (298.15K) entropy 282.76 0.50 J K-1 mol-1 CODATA
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 15.36 0.05 kJ mol-1 CODATA
Heat Capacity (298.15K) heat capacity 73.62   J K-1 mol-1 Gurvich
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 800   Shim       sym stretch
2 E 268   Shim       deg. deform
3 T2 1032   Shim       deg. stretch
4 T2 389   Shim       deg. deform

vibrational zero-point energy: 2799.5 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for SiF4 (Silicon tetrafluoride).
Gas-phase IR spectra can be found in the NIST Chemistry Webbook here.
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
0.13778 0.13778 0.13778 1983Tak/Kuz:2204

Calculated rotational constants for SiF4 (Silicon tetrafluoride).
Product of moments of inertia moments of inertia
1831618amu3Å6   8.3869258195815E-114gm3 cm6
Geometric Data
picture of Silicon tetrafluoride

Point Group Td


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
rSiF 1.554   1 2 1983Tak/Kuz:2204 derived from B0
aFSiF 109.4712 2 1 3 symmetry

Cartesians
Atom x (Å) y (Å) z (Å)
Si1 0.0000 0.0000 0.0000
F2 0.8972 0.8972 0.8972
F3 -0.8972 -0.8972 0.8972
F4 -0.8972 0.8972 -0.8972
F5 0.8972 -0.8972 -0.8972

Atom - Atom Distances bond lengths
Distances in Å
  Si1 F2 F3 F4 F5
Si1   1.55401.55401.55401.5540
F2 1.5540   2.53772.53772.5377
F3 1.55402.5377   2.53772.5377
F4 1.55402.53772.5377   2.5377
F5 1.55402.53772.53772.5377  

Calculated geometries for SiF4 (Silicon tetrafluoride).

Experimental Bond Angles (degrees) from cartesians bond angles

atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
F2 Si1 F3 109.471 F2 Si1 F4 109.471
F2 Si1 F5 109.471 F3 Si1 F4 109.471
F3 Si1 F5 109.471 F4 Si1 F5 109.471

Bond descriptions


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

Connectivity
Atom 1 Atom 2
Si1 F2
Si1 F3
Si1 F4
Si1 F5
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A1

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
15.240 0.140 16.400   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 1A1 Td True       0.000 NSRDS-NBS10   Td 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 SiF4 (Silicon 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 Td True       Td 0 0

Calculated electric quadrupole moments for SiF4 (Silicon tetrafluoride).
Electric dipole polarizability (Å3) polarizability
alpha unc. Reference
3.319   1998Gus/Rui:163

Calculated electric dipole polarizability for SiF4 (Silicon tetrafluoride).

References
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squib reference DOI
1983Tak/Kuz:2204 Takami, M.; Kuze, H. "Infrared-microwave double resonance spectroscopy of the SiF4 (nu)3 fundamental using a tunable diode laser." Journal of Chemical Physics. 78, 2204-2209 (1983) 10.1063/1.445063
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
CODATA Cox, J.D.; Wagman, D.D.; Medvedev, V.A.CODATA Key Values for Thermodynamics. Hemisphere, New York, 1989 10.1002/bbpc.19900940121
Gurvich Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989  
NSRDS-NBS10 R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967 10.6028/NBS.NSRDS.10
Shim Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volu 10.6028/NBS.NSRDS.39
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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