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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Experimental > One molecule all properties |
Other names |
---|
Silicon dimer; silicon dimer ; disilicon; |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/Si2/c1-2 | NTQGILPNLZZOJH-UHFFFAOYSA-N | [Si]=[Si] | disilicon |
State | Conformation |
---|---|
3Σg | D*H |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) ![]() |
583.86 | 22.00 | kJ mol-1 | Gurvich | |
Hfg(0K) ![]() |
580.00 | 22.00 | kJ mol-1 | Gurvich | |
Entropy (298.15K) ![]() |
238.00 | J K-1 mol-1 | Gurvich | ||
Integrated Heat Capacity (0 to 298.15K) ![]() |
10.30 | kJ mol-1 | Gurvich | ||
Heat Capacity (298.15K) ![]() |
36.26 | J K-1 mol-1 | Gurvich |
Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
---|---|---|---|---|---|---|---|---|---|
Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
1 | Σg | 507 | 511 | VEEL5 |
ωe | ωexe | ωeye | Be | αe | ZPE | reference |
---|---|---|---|---|---|---|
510.98 | 2.02 | 0.239 | 0.00135 | 255.0223 | 2007Iri:389 |
A | B | C | reference | comment |
---|---|---|---|---|
0.23900 | 1979HUB/HER |
Product of moments of inertia ![]() | ||||
---|---|---|---|---|
70.53402 | amu Å2 | 1.171263E-38 | gm cm2 |
Point Group D∞h
Description | Value | unc. | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
rSiSi | 2.246 | 1 | 2 | 1979HUB/HER | re |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.0000 | 0.0000 | 0.0000 |
Si2 | 0.0000 | 0.0000 | 2.2460 |
Si1 | Si2 | |
---|---|---|
Si1 | 2.2460 | |
Si2 | 2.2460 |
Bond descriptions
Bond Type | Count |
---|---|
Si#Si | 1 |
Atom 1 | Atom 2 |
---|---|
Si1 | Si2 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 3 | 1979HUB/HER | 3Σg |
669 | 6 | 1991Kit/Chi:1441 | 1Σg |
3509 | 2 | 1991Kit/Chi:1441 | |
4783 | 2 | 1991Kit/Chi:1441 | |
5138 | 1 | 1991Kit/Chi:1441 | |
9000 | 1 | Gurvich | |
24428.98 | 3 | Gurvich |