National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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 FNO3 (Fluorine nitrate)

Rotational Constants (cm-1)

See section I.F.4 to change rotational constant units
Rotational Constants from
Calculated rotational constants for FNO3 (Fluorine nitrate).

Point Group Cs

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
rNO 1.184 1 3 1994Cas/Dix:8317
rNO 1.507 1 2 1994Cas/Dix:8317
rFO 1.409 2 5 1994Cas/Dix:8317
aONO 117.1 2 1 3 1994Cas/Dix:8317
aONO 108.4 2 1 4 1994Cas/Dix:8317
aONO 134.5 3 1 4 1994Cas/Dix:8317
aNOF 106 1 2 5 1994Cas/Dix:8317
picture of Fluorine nitrate

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
N-O 1
N=O 2
O-F 1

Atom x (Å) y (Å) z (Å)
N1 0.0000 0.6180 0.0000
O2 -0.7093 -0.7117 0.0000
O3 1.1838 0.5978 0.0000
O4 -0.8154 1.4765 0.0000
F5 0.3029 -1.6918 0.0000

Atom - Atom Distances (Å)

  N1 O2 O3 O4 F5

Calculated geometries for FNO3 (Fluorine nitrate).
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squib reference DOI
1994Cas/Dix:8317 Casper, B., Dixon, D., Mack, H., Ulic, S., Willner, H., Oberhammer, H., Molecular Structure of Fluorine Nitrate: Dangerous for Experiment and Theory, J. Am. Chem. Soc., Vol. 116, pgs. 8317-8321 10.1021/ja00097a044

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