| |
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/FO2/c1-3-2 | GQRAHKRZRKCZPQ-UHFFFAOYSA-N | FO[O] |
| State | Conformation |
|---|---|
| 2A" | CS |
| Property | Value | Uncertainty | units | Reference | Comment |
|---|---|---|---|---|---|
Hfg(298.15K) ![]() |
25.40 | 2.00 | kJ mol-1 | JANAF | |
Hfg(0K) ![]() |
27.20 | 2.00 | kJ mol-1 | JANAF | |
Entropy (298.15K) ![]() |
259.50 | 0.20 | J K-1 mol-1 | JANAF | |
Integrated Heat Capacity (0 to 298.15K) ![]() |
11.26 | kJ mol-1 | JANAF | ||
Heat Capacity (298.15K) ![]() |
44.45 | J K-1 mol-1 | JANAF |
| Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
|---|---|---|---|---|---|---|---|---|---|
| Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference | ||||
| 1 | A' | 1487 | webbook | ||||||
| 2 | A' | 579 | webbook | ||||||
| 3 | A' | 376 | 1973Bon/Nib:2125 | ||||||
| A | B | C | reference | comment |
|---|---|---|---|---|
| 2.61900 | 0.33401 | 0.29537 | 1984Yam/Hir:4694 |
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| 18541.21 | amu3Å6 | 8.48997036155156E-116 | gm3 cm6 | |
Point Group Cs
| Description | Value | unc. | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
| rOO | 1.200 | 1 | 2 | 1984Yam/Hir:4694 | ||||
| rFO | 1.649 | 2 | 3 | 1984Yam/Hir:4694 | ||||
| aOOF | 111.19 | 1 | 2 | 3 | 1984Yam/Hir:4694 | |||
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 1.1475 | 0.2276 | 0.0000 |
| O2 | 0.0000 | 0.5789 | 0.0000 |
| F3 | -1.0200 | -0.7169 | 0.0000 |
| O1 | O2 | F3 | |
|---|---|---|---|
| O1 | 1.2000 | 2.3643 | |
| O2 | 1.2000 | 1.6490 | |
| F3 | 2.3643 | 1.6490 |
Experimental Bond Angles (degrees) from cartesians
| atom1 | atom2 | atom3 | angle |
|---|---|---|---|
| O1 | O2 | F3 | 111.190 |
Bond descriptions
| Bond Type | Count |
|---|---|
| O-O | 1 |
| O-F | 1 |
| Atom 1 | Atom 2 |
|---|---|
| O1 | O2 |
| O2 | F3 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 2 | 2A" |
| Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
|---|---|---|---|---|
| 12.600 | 0.200 | webbook |
| State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| x | y | z | total | dipole | quadrupole | ||||||||
| 1 | 1 | 2A" | Cs | True | Cs | 2 | 3 | ||||||
| State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| xx | yy | zz | dipole | quadrupole | ||||||||
| 1 | 1 | 2A" | Cs | True | Cs | 2 | 3 | |||||
| squib | reference | DOI |
|---|---|---|
| 1973Bon/Nib:2125 | VE Bondybey, JW Nibler "Infrared and Raman spectra of solid and matrix isolated diimide, HNNH" J. Chem. Phys. 58, 2125, 1973 | 10.1063/1.1679478 |
| 1984Yam/Hir:4694 | Yamada, C.; Hirota, E. "The Infrared diode laser spectrum of the (nu)2 band of the FO2 radical." Journal of Chemical Physics. 80, 4694-4700 (1984) | 10.1063/1.446534 |
| JANAF | Chase, M.W., Jr.; Davies, C.A.; Downey, J.R., Jr.; Frurip, D.J.; McDonald, R.A.; Syverud, A.N., JANAF Thermochemical Tables (Third Edition), J. Phys. Chem. Ref. Data,Suppl. 1, 1985, 14, 1. | |
| webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
Got a better number? Please email us at
[email protected]
| Browse | |
|---|---|
| Previous | Next |