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

using model chemistry: HF/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at HF/LANL2DZ
 hartrees
Energy at 0K-378.058644
Energy at 298.15K-378.061410
Nuclear repulsion energy183.356050
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/LANL2DZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 1622 1460 639.13      
2 A' 1345 1210 233.61      
3 A' 1164 1048 4.67      
4 A' 915 823 185.57      
5 A' 726 654 21.35      
6 A' 564 507 0.51      
7 A' 346 312 2.36      
8 A" 743 669 22.39      
9 A" 108 97 0.32      

Unscaled Zero Point Vibrational Energy (zpe) 3766.9 cm-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 3389.8 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/LANL2DZ
ABC
0.40650 0.15304 0.11118

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/LANL2DZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.590 0.000
O2 -0.697 -0.677 0.000
O3 1.210 0.578 0.000
O4 -0.798 1.504 0.000
F5 0.253 -1.707 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 F5
N11.44601.21001.21342.3105
O21.44602.28272.18351.4009
O31.21002.28272.21122.4768
O41.21342.18352.21123.3785
F52.31051.40092.47683.3785

picture of Fluorine nitrate state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 F5 108.493 O2 N1 O3 118.240
O2 N1 O4 110.076 O3 N1 O4 131.684
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.523      
2 O 0.013      
3 O -0.209      
4 O -0.227      
5 F -0.100      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.284 -0.702 0.000 0.757
CHELPG        
AIM        
ESP        


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 4.412 -1.125 0.000
y -1.125 4.669 0.000
z 0.000 0.000 1.009


<r2> (average value of r2) Å2
<r2> 92.103
(<r2>)1/2 9.597