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

using model chemistry: HF/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-378.185689
Energy at 298.15K-378.188806
Nuclear repulsion energy191.781090
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/6-31G(2df,p)
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' 1971 1785 690.07      
2 A' 1555 1408 270.54      
3 A' 1290 1168 7.82      
4 A' 1041 943 179.05      
5 A' 832 754 11.62      
6 A' 645 584 1.87      
7 A' 405 367 1.63      
8 A" 897 812 27.28      
9 A" 166 150 0.29      

Unscaled Zero Point Vibrational Energy (zpe) 4401.1 cm-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 3985.2 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/6-31G(2df,p)
ABC
0.44262 0.16797 0.12176

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.565 0.000
O2 -0.660 -0.649 0.000
O3 1.159 0.552 0.000
O4 -0.776 1.434 0.000
F5 0.247 -1.627 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 F5
N11.38151.15861.16502.2058
O21.38152.17932.08581.3340
O31.15862.17932.12592.3622
O41.16502.08582.12593.2273
F52.20581.33402.36223.2273

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 108.628 O2 N1 O3 117.912
O2 N1 O4 109.699 O3 N1 O4 132.389
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 1.194      
2 O -0.032      
3 O -0.463      
4 O -0.482      
5 F -0.217      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.217 -0.847 0.000 0.875
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.750 0.492 0.000
y 0.492 -27.260 0.000
z 0.000 0.000 -24.154
Traceless
 xyz
x -2.043 0.492 0.000
y 0.492 -1.307 0.000
z 0.000 0.000 3.351
Polar
3z2-r26.701
x2-y2-0.491
xy0.492
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.808 -0.645 0.000
y -0.645 4.130 0.000
z 0.000 0.000 1.859


<r2> (average value of r2) Å2
<r2> 84.383
(<r2>)1/2 9.186