Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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A | B | C |
---|---|---|
1.43000 | 0.17200 | 0.17200 |
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 |
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 |
Si1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 2.3200 | 1.4700 | 1.4700 | 1.4700 | 3.1319 | 3.1319 | 3.1319 | |
Si2 | 2.3200 | 3.1319 | 3.1319 | 3.1319 | 1.4700 | 1.4700 | 1.4700 | |
H3 | 1.4700 | 3.1319 | 2.4016 | 2.4016 | 4.3078 | 3.5763 | 3.5763 | |
H4 | 1.4700 | 3.1319 | 2.4016 | 2.4016 | 3.5763 | 3.5763 | 4.3078 | |
H5 | 1.4700 | 3.1319 | 2.4016 | 2.4016 | 3.5763 | 4.3078 | 3.5763 | |
H6 | 3.1319 | 1.4700 | 4.3078 | 3.5763 | 3.5763 | 2.4016 | 2.4016 | |
H7 | 3.1319 | 1.4700 | 3.5763 | 3.5763 | 4.3078 | 2.4016 | 2.4016 | |
H8 | 3.1319 | 1.4700 | 3.5763 | 4.3078 | 3.5763 | 2.4016 | 2.4016 |
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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