![]() |
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 |
Got a better number? Please email us at
[email protected]
Browse | |
---|---|
Previous | Next |