National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.D.1.a.

All results from a given calculation for FNO3 (Fluorine nitrate)

using model chemistry: HF/cc-pVTZ

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at HF/cc-pVTZ
 hartrees
Energy at 0K-378.304016
Energy at 298.15K-378.298838
Nuclear repulsion energy191.668150
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 HF/cc-pVTZ
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A' 1955 1779 761.16
2 A' 1543 1405 290.10
3 A' 1286 1170 10.90
4 A' 1033 940 202.76
5 A' 833 758 10.66
6 A' 639 582 3.11
7 A' 400 364 2.05
8 A" 891 811 28.04
9 A" 165 150 0.40

Unscaled Zero Point Vibrational Energy (zpe) 4372.3 cm-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 3979.2 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 HF/cc-pVTZ
ABC
0.44294 0.16733 0.12145

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.567 0.000
O2 -0.658 -0.651 0.000
O3 1.157 0.559 0.000
O4 -0.778 1.432 0.000
F5 0.249 -1.632 0.000

Atom - Atom Distances (Å)

  N1 O2 O3 O4 F5
N11.38481.15671.16272.2132
O21.38482.18122.08591.3360
O31.15672.18122.12222.3715
O41.16272.08592.12223.2308
F52.21321.33602.37153.2308

picture of Fluorine nitrate
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 F5 108.856 O2 N1 O3 117.968
O2 N1 O4 109.621 O3 N1 O4 132.411
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability

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

Number Element Mulliken CHELPG AIM ESP
1 N 0.618 0.962 1.134 0.944
2 O -0.002 -0.134 -0.038 -0.132
3 O -0.257 -0.397 -0.473 -0.390
4 O -0.282 -0.417 -0.482 -0.409
5 F -0.076 -0.015 -0.148 -0.013

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

  x y z Total
  -0.249 -0.778 0.000 0.817
CHELPG        
AIM 0.249 -0.225 0.000 0.335

Electric Quadrupole moment
Quadrupole components in D Å

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

  x y z
x 3.903 -0.739 0.000
y -0.739 4.121 0.000
z 0.000 0.000 1.635

<r2> (averge value of r2) Å2

<r2> 84.772
(<r2>)1/2 9.207