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
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XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
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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 Si2H6 (disilane)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
1.43000 0.17200 0.17200
Rotational Constants from 1957Bet/Wil:1107
Calculated rotational constants for Si2H6 (disilane).

Point Group D3d

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
rSiSi 2.320 1 2 1998Gup/Pra:1607
rSiH 1.470 1 3 1998Gup/Pra:1607
aHSiSi 109.4 1 2 6 1998Gup/Pra:1607
aHSiH 109.5 3 1 4 1998Gup/Pra:1607 by symmetry
picture of disilane

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
Si-Si 1
H-Si 6

Atom x (Å) y (Å) z (Å)
Si1 0.0000 0.0000 1.1600
Si2 0.0000 0.0000 -1.1600
H3 0.0000 1.3865 1.6483
H4 -1.2008 -0.6933 1.6483
H5 1.2008 -0.6933 1.6483
H6 0.0000 -1.3865 -1.6483
H7 -1.2008 0.6933 -1.6483
H8 1.2008 0.6933 -1.6483

Atom - Atom Distances (Å)

  Si1 Si2 H3 H4 H5 H6 H7 H8

Calculated geometries for Si2H6 (disilane).
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squib reference DOI
1957Bet/Wil:1107 GW Bethke, MK Wilson "Vibrational Spectrum of Disilane" J. Chem. Phys. 26(5), 1107, 1957 10.1063/1.1743480
1998Gup/Pra:1607 Gupte, Prasad, Ground State Geometries and Vibrational Spectra of Small Hyrdogenated Silicon Clusters Using Nonorthogonal Tight-binding Molecular Dynamics, Inter. J. of Mod. Phys. B, Vol. 12, #15, pgs. 1607-1622 10.1142/S0217979298000880

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