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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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