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Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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II.A.1. (XV.A.)

Listing of experimental data for SiH3F (monofluorosilane)

Other names
Fluorosilane; Silane, fluoro-;
State Conformation
1A1 C3V
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 -376.56 20.90 kJ mol-1 JANAF
Hfg(0K) enthalpy of formation -367.16 20.90 kJ mol-1 JANAF
Entropy (298.15K) entropy 238.40 0.80 J K-1 mol-1 JANAF
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 10.93   kJ mol-1 JANAF
Heat Capacity (298.15K) heat capacity 47.17   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 (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment
1 A1 2206 Shim      
2 A1 990 Shim      
3 A1 872 Shim      
4 E 2196 Shim      
5 E 956 Shim      
6 E 728 Shim      

vibrational zero-point energy: 5914.0 cm-1
Calculated vibrational frequencies for SiH3F (monofluorosilane).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  0.47793   1950Sha/Tho:64

Calculated rotational constants for SiH3F (monofluorosilane).

Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of monofluorosilane

Point Group C3v

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
rSiH 1.476   1 3 1998Kuc r0 value
rSiF 1.595   1 2 1998Kuc r0 value
aHSiF 108.269 2 1 3 1998Kuc a0 value
aHSiH 110.64 3 1 4 1998Kuc from symmetry


Atom x (Å) y (Å) z (Å)
Si1 0.0000 0.0000 0.4986
F2 0.0000 0.0000 -1.0959
H3 0.0000 1.4017 0.9613
H4 -1.2139 -0.7008 0.9613
H5 1.2139 -0.7008 0.9613

Atom - Atom Distances bond lengths
Distances in Å

  Si1 F2 H3 H4 H5
Si1   1.59451.47611.47611.4761
F2 1.5945   2.48932.48932.4893
H3 1.47612.4893   2.42782.4278
H4 1.47612.48932.4278   2.4278
H5 1.47612.48932.42782.4278  

Calculated geometries for SiH3F (monofluorosilane).

Experimental Bond Angles (degrees) from cartesians bond angles

atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
F2 Si1 H3 108.269 F2 Si1 H4 108.269
F2 Si1 H5 108.269 H3 Si1 H4 110.646
H3 Si1 H5 110.646 H4 Si1 H5 110.646

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-Si 3
F-Si 1


Atom 1 Atom 2
Si1 F2
Si1 H3
Si1 H4
Si1 H5
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
13.000 1.000 12.600 0.100 webbook
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Dipole (Debye) Reference comment
1.297 1992LBII/19c +-0.0006

Calculated electric dipole moments for SiH3F (monofluorosilane).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for SiH3F (monofluorosilane).

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squib reference DOI
1992LBII/19c Landolt-Bornstein Numerical Data and Functional Relationships in Science and Technology, New Series, II/19c (1992) Spreinger-Verlag, Heidelberg  
1998Kuc K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998  
JANAF Chase, M.W., Jr.; Davies, C.A.; Downey, J.R., Jr.; Frurip, D.J.; McDonald, R.A.; Syverud, A.N., JANAF Thermochemical Tables (Third Edition), J. Phys. Chem. Ref. Data,Suppl. 1, 1985, 14, 1.  
Shim Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volume 1, NSRDS NBS-39  
webbook NIST Chemistry Webbook (  

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