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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
A B C
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
Si12.32001.47001.47001.47003.13193.13193.1319
Si22.32003.13193.13193.13191.47001.47001.4700
H31.47003.13192.40162.40164.30783.57633.5763
H41.47003.13192.40162.40163.57633.57634.3078
H51.47003.13192.40162.40163.57634.30783.5763
H63.13191.47004.30783.57633.57632.40162.4016
H73.13191.47003.57633.57634.30782.40162.4016
H83.13191.47003.57634.30783.57632.40162.4016

Calculated geometries for Si2H6 (disilane).


References
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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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