return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: PBEPBE/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at PBEPBE/6-31G*
 hartrees
Energy at 0K-379.664147
Energy at 298.15K-379.666652
Nuclear repulsion energy180.429161
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 PBEPBE/6-31G*
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' 1832 1806 283.70      
2 A' 1334 1315 197.20      
3 A' 966 952 59.22      
4 A' 775 764 95.92      
5 A' 617 608 3.32      
6 A' 411 405 17.31      
7 A' 274 270 0.71      
8 A" 670 660 9.01      
9 A" 172 170 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 3525.3 cm-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 3474.9 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 PBEPBE/6-31G*
ABC
0.39214 0.14793 0.10741

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.638 0.000
O2 -0.706 -0.738 0.000
O3 1.200 0.622 0.000
O4 -0.854 1.492 0.000
F5 0.320 -1.719 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 F5
N11.54691.19971.20752.3795
O21.54692.34122.23511.4195
O31.19972.34122.23022.5016
O41.20752.23512.23023.4193
F52.37951.41952.50163.4193

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 106.590 O2 N1 O3 116.376
O2 N1 O4 107.839 O3 N1 O4 135.784
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.682      
2 O -0.041      
3 O -0.272      
4 O -0.272      
5 F -0.097      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.031 0.067 0.000 0.074
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.877 0.225 0.000
y 0.225 -26.427 0.000
z 0.000 0.000 -24.410
Traceless
 xyz
x -1.459 0.225 0.000
y 0.225 -0.783 0.000
z 0.000 0.000 2.242
Polar
3z2-r24.484
x2-y2-0.450
xy0.225
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.012 -0.509 0.000
y -0.509 5.008 0.000
z 0.000 0.000 1.483


<r2> (average value of r2) Å2
<r2> 93.160
(<r2>)1/2 9.652