|   | 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 | 
|---|
| Oxygen fluoride; | 
| INChI | INChIKey | SMILES | IUPAC name | 
|---|---|---|---|
| InChI=1S/FO/c1-2 | FXOFAYKVTOLJTJ-UHFFFAOYSA-N | F[O] | 
| State | Conformation | 
|---|---|
| 2Π | C*V | 
| Property | Value | Uncertainty | units | Reference | Comment | 
|---|---|---|---|---|---|
| Hfg(298.15K)  | 109.00 | 10.00 | kJ mol-1 | Gurvich | |
| Hfg(0K)  | 108.38 | 10.00 | kJ mol-1 | Gurvich | |
| Entropy (298.15K)  | 216.28 | J K-1 mol-1 | Gurvich | ||
| Integrated Heat Capacity (0 to 298.15K)  | 9.37 | kJ mol-1 | Gurvich | ||
| Heat Capacity (298.15K)  | 31.87 | 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 | Σ | 1033 | 1053 | 2007Iri:389 | |||||
| ωe | ωexe | ωeye | Be | αe | ZPE | reference | 
|---|---|---|---|---|---|---|
| 1053.014 | 9.919395 | -6.095684E-02 | 1.058708 | 1.329513E-02 | 524.0532 | 2007Iri:389 | 
 
| A | B | C | reference | comment | 
|---|---|---|---|---|
| 1.05871 | 2007Iri:389 | 
| Product of moments of inertia  | ||||
|---|---|---|---|---|
| 15.92283 | amu Å2 | 2.64409E-39 | gm cm2 | |
 
Point Group C∞v
| Description | Value | unc. | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
| rFO | 1.354 | 1 | 2 | 2000Tam/Bro:5523 | re | |||
| Atom | x (Å) | y (Å) | z (Å) | 
|---|---|---|---|
| O1 | 0.0000 | 0.0000 | 0.0000 | 
| F2 | 0.0000 | 0.0000 | 1.3541 | 
 
| O1 | F2 | |
|---|---|---|
| O1 | 1.3541 | |
| F2 | 1.3541 | 
Bond descriptions
| Bond Type | Count | 
|---|---|
| O-F | 1 | 
| Atom 1 | Atom 2 | 
|---|---|
| O1 | F2 | 
| Energy (cm-1) | Degeneracy | reference | description | 
|---|---|---|---|
| 0 | 2 | 1979HUB/HER | 2Π | 
| 196.108 | 2 | 1999Tam/Bro | 
| Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference | 
|---|---|---|---|---|
| 12.770 | webbook | 
| Electron Affinity | unc. | reference | 
|---|---|---|
| 2.272 | 0.006 | webbook | 
 
| State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| x | y | z | total | dipole | quadrupole | ||||||||
| 1 | 1 | 2Π | C∞v | True | 0.004 | 1992LBII/19c | 0.0004 | C∞v | 1 | 1 | |||
 
| State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| xx | yy | zz | dipole | quadrupole | ||||||||
| 1 | 1 | 2Π | C∞v | True | C∞v | 1 | 1 | |||||
| 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 | 
| 1992LBII/19c | Landolt-Bornstein Numerical Data and Functional Relationships in Science and Technology, New Series, II/19c (1992) Spreinger-Verlag, Heidelberg | |
| 1999Tam/Bro | Filippo Tammassia, John M. Brown, Kenneth Evenson, J. Chem. Phys. 110, 7273, 1999 | 10.1063/1.478630 | 
| 2000Tam/Bro:5523 | Tamassia, F.; Brown, J.; Saita, S. "The detection of the free radical FO (X2 PI 3/2) by submillimeter-wave spectroscopy." Journal of Chemical Physics. 112, 5523-5526 (2000) | 10.1063/1.481184 | 
| 2007Iri:389 | KK Irikura "Experimental Vibrational Zero-Point Energies: Diatomic Molecules" J. Phys. Chem. Ref. Data 36(2), 389, 2007 | 10.1063/1.2436891 | 
| 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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