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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Experimental > One molecule all properties | |
| 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 |
| Property | Value | Uncertainty | units | Reference | Comment |
|---|---|---|---|---|---|
Hfg(298.15K) ![]() |
-1615.00 | 0.80 | kJ mol-1 | CODATA | |
Hfg(0K) ![]() |
-1609.49 | 0.80 | kJ mol-1 | CODATA | |
Entropy (298.15K) ![]() |
282.76 | 0.50 | J K-1 mol-1 | CODATA | |
Integrated Heat Capacity (0 to 298.15K) ![]() |
15.36 | 0.05 | kJ mol-1 | CODATA | |
Heat Capacity (298.15K) ![]() |
73.62 | J K-1 mol-1 | Gurvich |
| 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 | |||||
| A | B | C | reference | comment |
|---|---|---|---|---|
| 0.13778 | 0.13778 | 0.13778 | 1983Tak/Kuz:2204 |
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| 1831618 | amu3Å6 | 8.3869258195815E-114 | gm3 cm6 | |
Point Group Td
| 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 | |||
| 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 |
| Si1 | F2 | F3 | F4 | F5 | |
|---|---|---|---|---|---|
| Si1 | 1.5540 | 1.5540 | 1.5540 | 1.5540 | |
| F2 | 1.5540 | 2.5377 | 2.5377 | 2.5377 | |
| F3 | 1.5540 | 2.5377 | 2.5377 | 2.5377 | |
| F4 | 1.5540 | 2.5377 | 2.5377 | 2.5377 | |
| F5 | 1.5540 | 2.5377 | 2.5377 | 2.5377 |
Experimental Bond Angles (degrees) from cartesians
| 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
| Bond Type | Count |
|---|---|
| F-Si | 4 |
| Atom 1 | Atom 2 |
|---|---|
| Si1 | F2 |
| Si1 | F3 |
| Si1 | F4 |
| Si1 | F5 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 1 | 1A1 |
| Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
|---|---|---|---|---|
| 15.240 | 0.140 | 16.400 | webbook |
| 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 | ||||
| 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 | |||||
| alpha | unc. | Reference |
|---|---|---|
| 3.319 | 1998Gus/Rui:163 |
| 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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