National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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.3. (XII.A.1.)

Listing of experimental geometry data for SiHCl3 (Trichlorosilane)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
0.08247 0.08247 0.05003
Rotational Constants from 1986Smi:110
Calculated rotational constants for SiHCl3 (Trichlorosilane).

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 1.464 1 2 1977Tak/Mat:1633 rs value
rSiCl 2.020 1 3 1977Tak/Mat:1633 rs value
aClSiCl 109.4 3 1 4 1977Tak/Mat:1633
aHSiCl 109.5 2 1 3 1977Tak/Mat:1633
picture of Trichlorosilane

Bond descriptions

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

Atom x (Å) y (Å) z (Å)
Si1 0.0000 0.0000 0.4989
H2 0.0000 0.0000 1.9629
Cl3 0.0000 1.9041 -0.1754
Cl4 1.6490 -0.9521 -0.1754
Cl5 -1.6490 -0.9521 -0.1754

Atom - Atom Distances (Å)

  Si1 H2 Cl3 Cl4 Cl5

Calculated geometries for SiHCl3 (Trichlorosilane).
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squib reference DOI
1977Tak/Mat:1633 H Takeo, C Matsumura "The Microwave Spectra, Molecular Structures, and Quadrupole Coupling Constants of Methyltrichlorosilane and Trichlorosilane" Bulletin of the Chemical Society of Japan Vol. 50 (1977) No. 6 P 1633-1634 10.1246/bcsj.50.1633
1986Smi:110 JG Smith "The Millimetre Wave Spectrum of Trichlorosilane" J. Mol. Spect. 120, 110-117, 1986 10.1016/0022-2852(86)90074-3

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