National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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II.A.3. (XII.A.1.)

Listing of experimental geometry data for F2O (Difluorine monoxide)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
1.96078 0.36347 0.30579
Rotational Constants from 1972Kir:333
Calculated rotational constants for F2O (Difluorine monoxide).

Point Group C2v

Internal coordinates

(distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
Description Value 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
picture of Difluorine monoxide

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

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 (Å)

  O1 F2 F3

Calculated geometries for F2O (Difluorine monoxide).
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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)  
1979Har/Lau:619 Harmony, Laurie, Kuczkowski,, 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

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