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Experimental data for SiF2+ (Silicon difluoride cation)

22 02 02 11 45
Other names
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
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 -587.85   kJ mol-1 webbook
Hfg(0K) enthalpy of formation     kJ mol-1 webbook
Entropy (298.15K) entropy 256.58   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 855   webbook       SiF2 sym str
2 A1 345   webbook       SiF2 sciss
3 B2 870   webbook       SiF2 asym str

vibrational zero-point energy: 1035.2 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for SiF2+ (Silicon difluoride cation).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
1.02078 0.29432 0.22783 NISTtriatomic

Calculated rotational constants for SiF2+ (Silicon difluoride cation).
Product of moments of inertia moments of inertia
69987.59amu3Å6   3.20471232128625E-115gm3 cm6
Geometric Data
picture of Silicon difluoride cation

Point Group C2v


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 1.590 0.000 1 2 1976Hellwege(II/7) re
aFSiF 100.77 0.02 2 1 3 1976Hellwege(II/7)

Cartesians
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

Atom - Atom Distances bond lengths
Distances in Å
  Si1 F2 F3
Si1   1.59011.5901
F2 1.5901   2.4499
F3 1.59012.4499  

Calculated geometries for SiF2+ (Silicon difluoride cation).

Experimental Bond Angles (degrees) from cartesians bond angles

atom1 atom2 atom3 angle
F2 Si1 F3 100.770 F2 Si1 F3 100.770

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
F-Si 2

Connectivity
Atom 1 Atom 2
Si1 F2
Si1 F3
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 0   1A1
26319.478 3 webbook 3B1

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
10.780 0.050 11.080   webbook

Electron Affinity (eV)
Electron Affinity unc. reference
0.100 0.100 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 C2v True       1.230 NSRDS-NBS10 MW +-0.015 D μ0 C2v 1 2
2 1 3B1 C2v True           C2v 1 2
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 SiF2+ (Silicon difluoride cation).
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 C2v True       C2v 1 2
2 1 3B1 C2v True       C2v 1 2

Calculated electric quadrupole moments for SiF2+ (Silicon difluoride cation).

References
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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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