National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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

Listing of experimental geometry data for NF2 (Difluoroamino radical)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
2.35147 0.39601 0.33810
Rotational Constants from 1984Dav/Ham:445
Calculated rotational constants for NF2 (Difluoroamino radical).

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
rNF 1.370 1 2 1966Herzberg !assumed
aFNF 104.2 2 1 3 1966Herzberg
picture of Difluoroamino radical

Bond descriptions


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

Atom x (Å) y (Å) z (Å)
N1 0.0000 0.0000 0.6059
F2 0.0000 1.0810 -0.2356
F3 0.0000 -1.0810 -0.2356

Atom - Atom Distances (Å)

  N1 F2 F3
N11.37001.3700
F21.37002.1621
F31.37002.1621

Calculated geometries for NF2 (Difluoroamino radical).
References
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squib reference DOI
1966Herzberg Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966  
1984Dav/Ham:445 Davies, P.B.; Hamilton, P.A.; Lweis-Bevan, W.; Russell, D.K. "Infrared laser spectroscopy of free radicals and ions." Proc. R. Soc. London. A 392, 445-455 (1984) 10.1098/rspa.1984.0041

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