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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 |
|---|
| Bifluoriden; Fluor; Fluorine; Fluorine, compressed; Fluoro; Fluorures acide; Fluoruri acidi; Saeure fluoride; difluorine; |
| INChI | INChIKey | SMILES | IUPAC name |
|---|---|---|---|
| InChI=1S/F2/c1-2 | PXGOKWXKJXAPGV-UHFFFAOYSA-N | FF | difluorine |
| State | Conformation |
|---|---|
| 1Σg | D*H |
| Property | Value | Uncertainty | units | Reference | Comment |
|---|---|---|---|---|---|
Hfg(298.15K) ![]() |
0.00 | 0.00 | kJ mol-1 | CODATA | |
Hfg(0K) ![]() |
0.00 | 0.00 | kJ mol-1 | CODATA | |
Entropy (298.15K) ![]() |
202.79 | 0.00 | J K-1 mol-1 | CODATA | |
Integrated Heat Capacity (0 to 298.15K) ![]() |
8.82 | 0.00 | kJ mol-1 | CODATA | |
Heat Capacity (298.15K) ![]() |
31.30 | 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 | 894 | 917 | 2007Iri:389 | |||||
| ωe | ωexe | ωeye | Be | αe | ZPE | reference |
|---|---|---|---|---|---|---|
| 916.929 | 11.3221 | -0.10572 | 0.889294 | 0.0125952 | 455.4118 | 2007Iri:389 |
| A | B | C | reference | comment |
|---|---|---|---|---|
| 0.88929 | 2007Iri:389 |
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| 18.9562 | amu Å2 | 3.1478E-39 | gm cm2 | |
Point Group D∞h
| Description | Value | unc. | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
| rFF | 1.412 | 1 | 2 | 1979HUB/HER | re | |||
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| F1 | 0.0000 | 0.0000 | 0.0000 |
| F2 | 0.0000 | 0.0000 | 1.4119 |
| F1 | F2 | |
|---|---|---|
| F1 | 1.4119 | |
| F2 | 1.4119 |
Bond descriptions
| Bond Type | Count |
|---|---|
| F-F | 1 |
| Atom 1 | Atom 2 |
|---|---|
| F1 | F2 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 1 | 1979HUB/HER | 1Σg |
| Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
|---|---|---|---|---|
| 15.697 | 0.003 | 15.700 | webbook |
| Electron Affinity | unc. | reference |
|---|---|---|
| 3.005 | 0.071 | webbook |
| Proton Affinity | unc. | Product | reference | comment |
|---|---|---|---|---|
| 332.0 | H2F+ | webbook |
| 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 | 0.000 | NSRDS-NBS10 | 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 | |||||
| alpha | unc. | Reference |
|---|---|---|
| 1.160 | 1998Gus/Rui:163 |
| squib | reference | DOI |
|---|---|---|
| 1979HUB/HER | Huber, K.P.; Herzberg, G., Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules, Van Nostrand Reinhold Co., 1979 | 10.1007/978-1-4757-0961-2 |
| 1998Gus/Rui:163 | M Gussoni, R Rui, G Zerbi "Electronic and relaxation contribution to linear molecular polarizability. An analysis of the experimental values" J. Mol. Struct. 447 (1998) 163-215 | 10.1016/S0022-2860(97)00292-5 |
| 2007Iri:389 | KK Irikura "Experimental Vibrational Zero-Point Energies: Diatomic Molecules" J. Phys. Chem. Ref. Data 36(2), 389, 2007 | 10.1063/1.2436891 |
| CODATA | Cox, J.D.; Wagman, D.D.; Medvedev, V.A.CODATA Key Values for Thermodynamics. Hemisphere, New York, 1989 | 10.1002/bbpc.19900940121 |
| Gurvich | Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989 | |
| NSRDS-NBS10 | R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967 | 10.6028/NBS.NSRDS.10 |
| webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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