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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 |
|---|
| Difluorine monooxide; Difluorine monoxide; Fluorine monoxide; Fluorine oxide; Oxydifluoride; Oxygen difluoride; Oxygen fluoride; Oxygen fluoride (OF2); hypofluorous anhydride; |
| INChI | INChIKey | SMILES | IUPAC name |
|---|---|---|---|
| InChI=1S/F2O/c1-3-2 | UJMWVICAENGCRF-UHFFFAOYSA-N | FOF | hypofluorous anhydride |
| State | Conformation |
|---|---|
| 1A1 | C2V |
| Property | Value | Uncertainty | units | Reference | Comment |
|---|---|---|---|---|---|
Hfg(298.15K) ![]() |
24.52 | 1.60 | kJ mol-1 | Gurvich | |
Hfg(0K) ![]() |
26.75 | 1.60 | kJ mol-1 | Gurvich | |
Entropy (298.15K) ![]() |
247.50 | J K-1 mol-1 | Gurvich | ||
Integrated Heat Capacity (0 to 298.15K) ![]() |
10.90 | kJ mol-1 | Gurvich | ||
Heat Capacity (298.15K) ![]() |
43.49 | 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 | A1 | 928 | Shim | ||||||
| 2 | A1 | 461 | Shim | ||||||
| 3 | B2 | 831 | Shim | 29.6 | 1977Gol/Jea:901 | B1 B2 switched | |||
| A | B | C | reference | comment |
|---|---|---|---|---|
| 1.96078 | 0.36347 | 0.30579 | 1972Kir:333 |
Product of moments of inertia ![]() | ||||
|---|---|---|---|---|
| 21982.15 | amu3Å6 | 1.00655660081766E-115 | gm3 cm6 | |
Point Group C2v
| Description | Value | unc. | Connectivity | Reference | Comment | |||
|---|---|---|---|---|---|---|---|---|
| Atom 1 | Atom 2 | Atom 3 | Atom 4 | |||||
| rFO | 1.405 | 1 | 2 | 1979Har/Lau:619 | re | |||
| aFOF | 103.1 | 2 | 1 | 3 | 1979Har/Lau:619 | |||
| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.0000 | 0.0000 | 0.6049 |
| F2 | 0.0000 | 1.1003 | -0.2688 |
| F3 | 0.0000 | -1.1003 | -0.2688 |
| O1 | F2 | F3 | |
|---|---|---|---|
| O1 | 1.4050 | 1.4050 | |
| F2 | 1.4050 | 2.2007 | |
| F3 | 1.4050 | 2.2007 |
Experimental Bond Angles (degrees) from cartesians
| atom1 | atom2 | atom3 | angle |
|---|---|---|---|
| F2 | O1 | F3 | 103.100 |
Bond descriptions
| Bond Type | Count |
|---|---|
| O-F | 2 |
| Atom 1 | Atom 2 |
|---|---|
| O1 | F2 |
| O1 | F3 |
| Energy (cm-1) | Degeneracy | reference | description |
|---|---|---|---|
| 0 | 1 | 1A1 |
| Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
|---|---|---|---|---|
| 13.110 | 0.010 | 13.260 | webbook |
| State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| x | y | z | total | dipole | quadrupole | ||||||||
| 1 | 1 | 1A1 | C2v | True | 0.297 | NSRDS-NBS10 | MW | C2v | 1 | 2 | |||
| State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| xx | yy | zz | dipole | quadrupole | ||||||||
| 1 | 1 | 1A1 | C2v | True | -1.600 | -0.500 | 2.100 | 1974Hel/Hel(II/6) | aa=-1.6+-1.4 bb=2.1+-E28 cc=-0.5+-1.9 | C2v | 1 | 2 |
| squib | reference | DOI |
|---|---|---|
| 1972Kir:333 | Kirchhoff, W. "On the Calculation and Interpretation of Centrifugal Distortion Constants: A Statistical Basis for Model Testing: The Calculation of the Force Field." Journal of Molecular Structure. 41, 333-380 (1972) | 10.1016/0022-2852(72)90210-x |
| 1974Hel/Hel(II/6) | Hellwege, KH and AM Hellwege (eds.). Landolt-Bornstein: Group II: Volume 6 Molecular Constants from Microwave, Molecular Beam, and Electron Spin Resonance Spectroscopy Springer-Verlag. Berlin. 1974. | 10.1007/b19951 |
| 1977Gol/Jea:901 | WG Golden, AC Jeannotte II, CC Blackburn, J Overend "Intensities of binary overtone and combination bands in the i.r. spectrum of NF3" Spectrochimica Acta 33A, 901, 1977 | 10.1016/0584-8539(77)80089-5 |
| 1979Har/Lau:619 | Harmony, Laurie, Kuczkowski, et.al., Molecular structures of gas-phase polyatomic molecules determined by spectroscopic methods, J. of Phys. And Chem. Ref. Data, Vol. 8, #3, pgs. 619-722 | 10.1063/1.555605 |
| 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 |
| Shim | Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volu | 10.6028/NBS.NSRDS.39 |
| webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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