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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 |
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Difluorosilylene; Silicon difluoride; |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/F2Si/c1-3-2 | MGNHOGAVECORPT-UHFFFAOYSA-N | F[Si]F | Silicon difluoride |
State | Conformation |
---|---|
1A1 | C2V |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) ![]() |
-587.85 | kJ mol-1 | webbook | ||
Hfg(0K) ![]() |
kJ mol-1 | webbook | |||
Entropy (298.15K) ![]() |
256.58 | J K-1 mol-1 | webbook |
Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
---|---|---|---|---|---|---|---|---|---|
Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
1 | A1 | 855 | webbook | SiF2 sym str | |||||
2 | A1 | 345 | webbook | SiF2 sciss | |||||
3 | B2 | 870 | webbook | SiF2 asym str |
A | B | C | reference | comment |
---|---|---|---|---|
1.02078 | 0.29432 | 0.22783 | NISTtriatomic |
Product of moments of inertia ![]() | ||||
---|---|---|---|---|
69987.59 | amu3Å6 | 3.20471232128625E-115 | gm3 cm6 |
Point Group C2v
Description | Value | unc. | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
rFSi | 1.590 | 0.000 | 1 | 2 | 1976Hellwege(II/7) | re | ||
aFSiF | 100.77 | 0.02 | 2 | 1 | 3 | 1976Hellwege(II/7) |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.0000 | 0.0000 | 0.5703 |
F2 | 0.0000 | 1.2249 | -0.4436 |
F3 | 0.0000 | -1.2249 | -0.4436 |
Si1 | F2 | F3 | |
---|---|---|---|
Si1 | 1.5901 | 1.5901 | |
F2 | 1.5901 | 2.4499 | |
F3 | 1.5901 | 2.4499 |
Experimental Bond Angles (degrees) from cartesians
atom1 | atom2 | atom3 | angle | |||||
---|---|---|---|---|---|---|---|---|
F2 | Si1 | F3 | 100.770 | F2 | Si1 | F3 | 100.770 |
Bond descriptions
Bond Type | Count |
---|---|
F-Si | 2 |
Atom 1 | Atom 2 |
---|---|
Si1 | F2 |
Si1 | F3 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 0 | 1A1 | |
26319.478 | 3 | webbook | 3B1 |
Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
---|---|---|---|---|
10.780 | 0.050 | 11.080 | webbook |
Electron Affinity | unc. | reference |
---|---|---|
0.100 | 0.100 | 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 | C2v | True | 1.230 | NSRDS-NBS10 | MW +-0.015 D μ0 | C2v | 1 | 2 | |||
2 | 1 | 3B1 | C2v | True | C2v | 1 | 2 |
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 | |||||
2 | 1 | 3B1 | C2v | True | C2v | 1 | 2 |
squib | reference | DOI |
---|---|---|
1976Hellwege(II/7) | Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976. | |
NISTtriatomic | NIST Triatomic Spectral Database (http://www.physics.nist.gov/PhysRefData/MolSpec/Triatomic/index.html) | 10.18434/T4DW2S |
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 |
webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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