National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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 CH3SiH3 (methyl silane)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
1.87387 0.36640 0.36640
Rotational Constants from 1996Moa/Ozi:54
Calculated rotational constants for CH3SiH3 (methyl silane).

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
rSiC 1.869 1 2 1998Kuc
rCH 1.096 1 3 1998Kuc
rSiH 1.483 2 6 1998Kuc
aHCSi 110.88 2 1 3 1998Kuc
aHSiC 110.5 1 2 6 1998Kuc
aHCH 108 3 1 4 1998Kuc From symmetry
aHSiH 108.42 6 2 7 1998Kuc From symmetry
picture of methyl silane

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
H-Si 3

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 -1.2367
Si2 0.0000 0.0000 0.6319
H3 0.0000 -1.0237 -1.6272
H4 -0.8866 0.5119 -1.6272
H5 0.8866 0.5119 -1.6272
H6 0.0000 1.3893 1.1514
H7 -1.2031 -0.6946 1.1514
H8 1.2031 -0.6946 1.1514

Atom - Atom Distances (Å)

  C1 Si2 H3 H4 H5 H6 H7 H8

Calculated geometries for CH3SiH3 (methyl silane).
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squib reference DOI
1996Moa/Ozi:54 N Moazzen-Ahmadi, I Ozier, GA McRae, EA Cohen,"Millimeter-Wave spectra of CH3SiH3 in the two interacting Torsional States nu12=0, nu6=3 and nu12=1,nu6=0, J. Mol. Spect. 175, 54-61, 1966 10.1006/jmsp.1996.0008
1998Kuc K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998  

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