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Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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XXH-bond dimers
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II.A.3. (XII.A.1.)

Listing of experimental geometry data for SiH3Cl (chlorosilane)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
2.84470 0.22261 0.22261
Rotational Constants from 1984Bur/Sch:349
Calculated rotational constants for SiH3Cl (chlorosilane).

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 1.475 1 3 1998Kuc r0 value
rSiCl 2.051 1 2 1998Kuc r0 value
aHSiCl 108.295 2 1 3 1998Kuc a0 value
aHSiH 110.62 3 1 4 1998Kuc from symmetry
picture of chlorosilane

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
Si-Cl 1

Atom x (Å) y (Å) z (Å)
Si1 0.0000 0.0000 -0.9844
Cl2 0.0000 0.0000 1.0661
H3 0.0000 1.4004 -1.4474
H4 1.2128 -0.7002 -1.4474
H5 -1.2128 -0.7002 -1.4474

Atom - Atom Distances (Å)

  Si1 Cl2 H3 H4 H5
Si12.05061.47501.47501.4750
Cl22.05062.87742.87742.8774
H31.47502.87742.42562.4256
H41.47502.87742.42562.4256
H51.47502.87742.42562.4256

Calculated geometries for SiH3Cl (chlorosilane).
References
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squib reference DOI
1984Bur/Sch:349 H Burger, G Schippel, A Ruoff, H Essig, S Cradock "VIBRATIONAL-SPECTRA AND FORCE-CONSTANTS OF SYMMETRIC TOPS - ROVIBRATIONAL ANALYSIS OF 2-NU-6 AND 2-NU-6-NU-6 OF (H3SICL)-CL-35 AND (H3SICL)-CL-37, AND A NEW METHOD FOR THE DETERMINATION OF AO AND DKO" J. Mol. Spect. 106(2) 349-361, 1984 10.1016/0022-2852(84)90165-6
1998Kuc K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998 10.1007/978-3-642-45748-7 

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