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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 | |
| Other names |
|---|
| Disodium difluoride; Sodium, di-μ-fluorodi-; |
| INChI | INChIKey | SMILES | IUPAC name |
|---|---|---|---|
| InChI=1S/2F.2Na | [Na]1F[Na]F1 |
| State | Conformation |
|---|---|
| 1AG | D2H |
| Property | Value | Uncertainty | units | Reference | Comment |
|---|---|---|---|---|---|
Hfg(298.15K) ![]() |
-846.42 | kJ mol-1 | webbook | ||
Hfg(0K) ![]() |
kJ mol-1 | webbook | |||
Entropy (298.15K) ![]() |
287.33 | J K-1 mol-1 | webbook | ||
Heat Capacity (298.15K) ![]() |
70.63 | 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 | ||||
| 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 | |||||
| rFNa | 2.081 | 0.010 | 1 | 3 | 1988Har/Fin:6058-6063 | |||
| aFNaF | 84.6 | 0.6 | 3 | 1 | 4 | 1988Har/Fin:6058-6063 | ||
| aNaFNa | 95.4 | 0.6 | 1 | 3 | 2 | 1988Har/Fin:6058-6063 | by symmetry | |
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Na1 | 0.0000 | 0.0000 | 1.4010 |
| Na2 | 0.0000 | 0.0000 | -1.4010 |
| F3 | 0.0000 | 1.5390 | 0.0000 |
| F4 | 0.0000 | -1.5390 | 0.0000 |
| Na1 | Na2 | F3 | F4 | |
|---|---|---|---|---|
| Na1 | 2.8020 | 2.0812 | 2.0812 | |
| Na2 | 2.8020 | 2.0812 | 2.0812 | |
| F3 | 2.0812 | 2.0812 | 3.0780 | |
| F4 | 2.0812 | 2.0812 | 3.0780 |
Experimental Bond Angles (degrees) from cartesians
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Na1 | F3 | Na2 | 84.625 | Na1 | F4 | Na2 | 84.625 | |
| F3 | Na1 | F4 | 95.375 | F3 | Na2 | F4 | 95.375 |
Bond descriptions
| Bond Type | Count |
|---|---|
| Na-F | 4 |
| Atom 1 | Atom 2 |
|---|---|
| Na1 | F3 |
| Na1 | F4 |
| Na2 | F3 |
| Na2 | F4 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|
| 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 |
|---|---|---|
| 1988Har/Fin:6058-6063 | JG Hartley, and M Fink "An electron diffraction study of alkali fluoride vapors" J. Chem. Phys. 89, 6058 (1988) | 10.1063/1.455420 |
| webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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