National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

II.A.3. (XII.A.1.)

Listing of experimental geometry data for SiH3F (monofluorosilane)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
2.84070 0.47858 0.47858
Rotational Constants from 1983Esc/But:450-475
Calculated rotational constants for SiH3F (monofluorosilane).

Point Group C3v

Internal coordinates

(distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
Description Value 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
picture of monofluorosilane

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 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 (Å)

  Si1 F2 H3 H4 H5
Si11.59451.47611.47611.4761
F21.59452.48932.48932.4893
H31.47612.48932.42782.4278
H41.47612.48932.42782.4278
H51.47612.48932.42782.4278

Calculated geometries for SiH3F (monofluorosilane).
References
By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to cccbdb@nist.gov.
squib reference DOI
1983Esc/But:450-475 R Escribano, RJ Butcher "Laser Stark Spectroscopy of Silyl Fluoride in the 10 μm Region: Analysis of the ν2 and ν5 Bands" J. Mol. Spect. 99, 450-475, (1983) DOI:10.1016/0022-2852(83)90325-9
1998Kuc K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998 10.1007/978-3-642-45748-7 

Got a better number? Please email us at cccbdb@nist.gov


Browse
PreviousNext