Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/GeO2/c2-1-3 | YBMRDBCBODYGJE-UHFFFAOYSA-N | [O][Ge][O] |
State | Conformation |
---|---|
1Σg | D*H |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) | -106.17 | 20.00 | kJ mol-1 | Gurvich | |
Hfg(0K) | -104.11 | 20.00 | kJ mol-1 | Gurvich | |
Entropy (298.15K) | 241.24 | J K-1 mol-1 | Gurvich | ||
Integrated Heat Capacity (0 to 298.15K) | 11.26 | kJ mol-1 | Gurvich | ||
Heat Capacity (298.15K) | 47.06 | 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 | 870 | webbook | GeO2 s-stretch | |||||
2 | Σu | 1062 | webbook | GeO2 a-stretch | |||||
3 | Πu | 196 | webbook | bend |
A | B | C | reference | comment |
---|
Product of moments of inertia | ||||
---|---|---|---|---|
amu3Å6 | 0 | gm3 cm6 |
Point Group D∞h
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 |
---|---|
O=Ge | 2 |
Atom 1 | Atom 2 |
---|---|
Ge1 | O2 |
Ge1 | O3 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 1Σg |
Electron Affinity | unc. | reference |
---|---|---|
2.500 | 0.200 | 2002Rie/Tsc:231 |
State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
x | y | z | total | dipole | quadrupole | ||||||||
1 | 1 | 1Σg | D∞h | True | D∞h | 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 | 1Σg | D∞h | True | D∞h | 0 | 1 |
squib | reference | DOI |
---|---|---|
2002Rie/Tsc:231 | JC Rienstra-Kiracofe, GS Tschumper, HF Schaefer III, S Nandi, GB Ellison "Atomic and Molecular Electron Affinities: Photoelectron Experiments and Theoretical Computations" Chemical Reviews 2002, 102, 231-282 | 10.1021/cr990044u |
Gurvich | Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989 | |
webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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