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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/2Ga.6H | GFQCQFDOQMRGIQ-UHFFFAOYSA-N | ||
| InChI=1/2Ga.6H/rGa2H6/c3-1-2(3)4-1/h1-2H2 | GFQCQFDOQMRGIQ-DFALRJEUNA-N |
| State | Conformation |
|---|---|
| 1AG | D2H |
| 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 | Ag | 2000 | webbook | ||||||
| 2 | Ag | 1474 | |||||||
| 3 | Ag | 736 | |||||||
| 6 | B1g | 2011 | renumbered from 11 | ||||||
| 8 | B1u | 1202 | renumbered from 13 | ||||||
| 9 | B1u | 659 | renumbered from 14 | ||||||
| 12 | B2u | 1993 | renumbered from 8 | ||||||
| 13 | B2u | 760 | renumbered from 9 | ||||||
| 15 | B3g | 763 | |||||||
| 16 | B3u | 1976 | |||||||
| 17 | B3u | 1273 | |||||||
| 18 | B3u | 671 | |||||||
| A | B | C | reference | comment |
|---|
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| amu3Å6 | 0 | gm3 cm6 | ||
Point Group D2h
| 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 |
|---|---|
| Ga-Ga | 1 |
| H-Ga | 8 |
| Atom 1 | Atom 2 |
|---|---|
| Ga1 | Ga2 |
| Ga1 | H3 |
| Ga1 | H4 |
| Ga1 | H5 |
| Ga1 | H6 |
| Ga2 | H3 |
| Ga2 | H4 |
| Ga2 | H7 |
| Ga2 | H8 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 1 | 1AG |
| State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| x | y | z | total | dipole | quadrupole | ||||||||
| 1 | 1 | 1AG | D2h | True | D2h | 0 | 2 | ||||||
| State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| xx | yy | zz | dipole | quadrupole | ||||||||
| 1 | 1 | 1AG | D2h | True | D2h | 0 | 2 | |||||
| squib | reference | DOI |
|---|---|---|
| webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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