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Experimental data for F2O (Difluorine monoxide)

22 02 02 11 45
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
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Hfg(298.15K) enthalpy of formation 24.52 1.60 kJ mol-1 Gurvich
Hfg(0K) enthalpy of formation 26.75 1.60 kJ mol-1 Gurvich
Entropy (298.15K) entropy 247.50   J K-1 mol-1 Gurvich
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 10.90   kJ mol-1 Gurvich
Heat Capacity (298.15K) heat capacity 43.49   J K-1 mol-1 Gurvich
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
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

vibrational zero-point energy: 1110.0 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for F2O (Difluorine monoxide).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
1.96078 0.36347 0.30579 1972Kir:333

Calculated rotational constants for F2O (Difluorine monoxide).
Product of moments of inertia moments of inertia
21982.15amu3Å6   1.00655660081766E-115gm3 cm6
Geometric Data
picture of Difluorine monoxide

Point Group C2v


Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
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

Cartesians
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

Atom - Atom Distances bond lengths
Distances in Å
  O1 F2 F3
O1   1.40501.4050
F2 1.4050   2.2007
F3 1.40502.2007  

Calculated geometries for F2O (Difluorine monoxide).

Experimental Bond Angles (degrees) from cartesians bond angles

atom1 atom2 atom3 angle
F2 O1 F3 103.100

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
O-F 2

Connectivity
Atom 1 Atom 2
O1 F2
O1 F3
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A1

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
13.110 0.010 13.260   webbook
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
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
Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for F2O (Difluorine monoxide).
Electric quadrupole moment quadrupole
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

Calculated electric quadrupole moments for F2O (Difluorine monoxide).

References
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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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