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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/2Na/q;+1 | YWCMJCGHOWDIIZ-UHFFFAOYSA-N | [Na][Na+] | |
| InChI=1/2Na/q;+1/rNa2/c1-2/q+1 | YWCMJCGHOWDIIZ-TWAVBOHPNA-N | [Na][Na+] |
| State | Conformation |
|---|---|
| 2Σg | D*H |
| 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 | Σ | 120 | 121 | 1989Bor/Lab:21 | |||||
| ωe | ωexe | ωeye | Be | αe | ZPE | reference |
|---|---|---|---|---|---|---|
| 120.68 | 0.418 | 0.11295 | 0.00055 | 1989Bor/Lab:21 |
| A | B | C | reference | comment |
|---|---|---|---|---|
| 0.11295 | 1989Bor/Lab:21 |
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| 149.2486 | amu Å2 | 2.47837E-38 | gm cm2 | |
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 |
|---|---|
| Na-Na | 1 |
| Atom 1 | Atom 2 |
|---|---|
| Na1 | Na2 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 2 | 2Σg |
| State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| x | y | z | total | dipole | quadrupole | ||||||||
| 1 | 1 | 2Σg | 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 | 2Σg | D∞h | True | D∞h | 0 | 1 | |||||
| squib | reference | DOI |
|---|---|---|
| 1989Bor/Lab:21 | C Bordas, P Labastie, J Chevaleyre, M Broyer "MQDT Analysis of Rovibrational Interactions and Auotionization in Na2 Rydberg States" Chem. Phys. 129 (1989) 21-39 | 10.1016/0301-0104(89)80016-3 |
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