National Institute of Standards and Technology
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.3. (XII.A.1.)

Listing of experimental geometry data for SiCl3CH3 (methyltrichlorosilane)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
Rotational Constants from 1977Tak/Mat:1633
Calculated rotational constants for SiCl3CH3 (methyltrichlorosilane).

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
rCSi 1.848 1 2 1998Kuc
rSiCl 2.026 1 3 1998Kuc
aCSiCl 110.3 2 1 3 1998Kuc
aClSiCl 108.6 3 1 4 1998Kuc
picture of methyltrichlorosilane

Bond descriptions

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

Atom x (Å) y (Å) z (Å)

Atom - Atom Distances (Å)


Calculated geometries for SiCl3CH3 (methyltrichlorosilane).
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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
1998Kuc K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998  

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