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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/3FH.Ga/h3*1H;/q;;;+3/p-3 | WXXZSFJVAMRMPV-UHFFFAOYSA-K | F[Ga](F)F |
| State | Conformation |
|---|---|
| 1A1' | D3H |
| 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 | ||||
| 2 | A2" | 202 | 1973Hsa/Hau:285 | ||||||
| 3 | E' | 745 | 1973Hsa/Hau:285 | ||||||
| 4 | E' | 192 | 1973Hsa/Hau:285 | ||||||
| A | B | C | reference | comment |
|---|---|---|---|---|
| 0.19880 | 0.19880 | 0.09940 | From rg of 1.725 A |
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| 1219522 | amu3Å6 | 5.5841588084985E-114 | gm3 cm6 | |
Point Group D3h
| Description | Value | unc. | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
| rFGa | 1.725 | 0.004 | 1 | 2 | 1992Kuchitsu(II/21) | |||
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Ga1 | 0.0000 | 0.0000 | 0.0000 |
| F2 | 0.0000 | 1.7250 | 0.0000 |
| F3 | 1.4939 | -0.8625 | 0.0000 |
| F4 | -1.4939 | -0.8625 | 0.0000 |
| Ga1 | F2 | F3 | F4 | |
|---|---|---|---|---|
| Ga1 | 1.7250 | 1.7250 | 1.7250 | |
| F2 | 1.7250 | 2.9878 | 2.9878 | |
| F3 | 1.7250 | 2.9878 | 2.9878 | |
| F4 | 1.7250 | 2.9878 | 2.9878 |
Experimental Bond Angles (degrees) from cartesians
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F2 | Ga1 | F3 | 120.000 | F2 | Ga1 | F4 | 120.000 | |
| F3 | Ga1 | F4 | 120.000 |
Bond descriptions
| Bond Type | Count |
|---|---|
| F-Ga | 3 |
| Atom 1 | Atom 2 |
|---|---|
| Ga1 | F2 |
| Ga1 | F3 |
| Ga1 | F4 |
| 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' | D3h | True | D3h | 0 | 1 | ||||||
| State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| xx | yy | zz | dipole | quadrupole | ||||||||
| 1 | 1 | 1A1' | D3h | True | D3h | 0 | 1 | |||||
| squib | reference | DOI |
|---|---|---|
| 1973Hsa/Hau:285 | JW Hastie, RH Hauge, JL Margrave "Infrared Spectra of Matrix-Isolated Species in the Gallium-Fluorine System" J. Fluorine Chemistry 3 (1973/74) 285-291 | 10.1016/S0022-1139(00)82628-7 |
| 1992Kuchitsu(II/21) | Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 21: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1992. |
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