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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/O2/c1-2/q+1 | KMHJKRGRIJONSV-UHFFFAOYSA-N | [O+]=O |
| State | Conformation |
|---|---|
| 2Πg | D*H |
| Property | Value | Uncertainty | units | Reference | Comment |
|---|---|---|---|---|---|
Entropy (298.15K) ![]() |
206.22 | J K-1 mol-1 | webbook |
| Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
|---|---|---|---|---|---|---|---|---|---|
| Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
| 1 | Σg | 1873 | 1906 | 2007Iri:389 | |||||
| ωe | ωexe | ωeye | Be | αe | ZPE | reference |
|---|---|---|---|---|---|---|
| 1905.892 | 16.489 | 0.02057 | 1.689824 | 0.019363 | 948.9064 | 2007Iri:389 |
| A | B | C | reference | comment |
|---|---|---|---|---|
| 1.69130 | webbook |
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| 9.967262 | amu Å2 | 1.655128E-39 | gm cm2 | |
Point Group D∞h
| Description | Value | unc. | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
| rOO | 1.116 | 1 | 2 | webbook | re | |||
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.0000 | 0.0000 | 0.0000 |
| O2 | 0.0000 | 0.0000 | 1.1164 |
| O1 | O2 | |
|---|---|---|
| O1 | 1.1164 | |
| O2 | 1.1164 |
Bond descriptions
| Bond Type | Count |
|---|---|
| O=O | 1 |
| Atom 1 | Atom 2 |
|---|---|
| O1 | O2 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 4 | webbook | 2Πg |
| 32964 | 8 | webbook |
| State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| x | y | z | total | dipole | quadrupole | ||||||||
| 1 | 1 | 2Πg | 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 | 2Πg | D∞h | True | D∞h | 0 | 1 | |||||
| squib | reference | DOI |
|---|---|---|
| 2007Iri:389 | KK Irikura "Experimental Vibrational Zero-Point Energies: Diatomic Molecules" J. Phys. Chem. Ref. Data 36(2), 389, 2007 | 10.1063/1.2436891 |
| webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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