National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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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All results from a given calculation for FNO2 (Nitryl fluoride)

using model chemistry: LSDA/cc-pVTZ

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at LSDA/cc-pVTZ
Energy at 0K-303.574423
Energy at 298.15K 
HF Energy-303.574423
Nuclear repulsion energy123.461663
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at LSDA/cc-pVTZ
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A1 1391 1375 180.70
2 A1 845 835 226.31
3 A1 598 591 53.93
4 B1 764 755 11.09
5 B2 1926 1904 438.20
6 B2 565 558 4.76

Unscaled Zero Point Vibrational Energy (zpe) 3043.6 cm-1
Scaled (by 0.9885) Zero Point Vibrational Energy (zpe) 3008.6 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at LSDA/cc-pVTZ
0.44411 0.38222 0.20542

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.195
F2 0.000 0.000 1.274
O3 0.000 1.089 -0.631
O4 0.000 -1.089 -0.631

Atom - Atom Distances (Å)

  N1 F2 O3 O4

picture of Nitryl fluoride
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 N1 O3 111.825 F2 N1 O4 111.825
O3 N1 O4 136.351
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Charges from optimized geometry at LSDA/cc-pVTZ Charges (e)

Number Element Mulliken CHELPG AIM ESP
1 N 0.392      
2 F -0.171      
3 O -0.110      
4 O -0.110      

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

  x y z Total
  0.000 0.000 -0.506 0.506

Electric Quadrupole moment
Quadrupole components in D Å

x -19.239 0.000 0.000
y 0.000 -22.285 0.000
z 0.000 0.000 -21.840
x 2.823 0.000 0.000
y 0.000 -1.746 0.000
z 0.000 0.000 -1.077

Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.

  x y z
x 1.449 0.000 0.000
y 0.000 3.643 0.000
z 0.000 0.000 3.114

<r2> (averge value of r2) Å2

<r2> 53.433
(<r2>)1/2 7.310