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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 | |
| INChI | INChIKey | SMILES | IUPAC name |
|---|---|---|---|
| InChI=1S/H4Si/h1H4 | [SiH2D2] |
| State | Conformation |
|---|---|
| 1A1 | C2V |
| Property | Value | Uncertainty | units | Reference | Comment |
|---|
| Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
|---|---|---|---|---|---|---|---|---|---|
| Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
| 1 | A1 | 2189 | Shim | SiH2 s-stretch | |||||
| 2 | A1 | 1587 | SiD2 s-stretch | ||||||
| 3 | A1 | 944 | SiH2 scissors | ||||||
| 4 | A1 | 683 | SiD2 scissors | ||||||
| 5 | A2 | 844 | SiH2 twist | ||||||
| 6 | B1 | 2183 | SiH2 a-stretch | ||||||
| 7 | B1 | 743 | SiH2 rock | ||||||
| 8 | B2 | 1601 | SiD2 a-stretch | ||||||
| 9 | B2 | 862 | SiH2 wag | ||||||
| A | B | C | reference | comment |
|---|
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| amu3Å6 | 0 | gm3 cm6 | ||
Point Group C2v
| Description | Value | unc. | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
| Atom | x (Å) | y (Å) | z (Å) |
|---|
Bond descriptions
| Bond Type | Count |
|---|---|
| H-Si | 2 |
| D-Si | 2 |
| Atom 1 | Atom 2 |
|---|---|
| Si1 | H2 |
| Si1 | H3 |
| Si1 | D4 |
| Si1 | D5 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 1 | 1A1 |
| State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| x | y | z | total | dipole | quadrupole | ||||||||
| 1 | 1 | 1A1 | C2v | True | C2v | 1 | 2 | ||||||
| State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| xx | yy | zz | dipole | quadrupole | ||||||||
| 1 | 1 | 1A1 | C2v | True | C2v | 1 | 2 | |||||
| squib | reference | DOI |
|---|---|---|
| Shim | Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volu | 10.6028/NBS.NSRDS.39 |
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