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

using model chemistry: BLYP/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at BLYP/3-21G
 hartrees
Energy at 0K-377.889422
Energy at 298.15K-377.891679
Nuclear repulsion energy172.418136
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 BLYP/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 1434 1426 117.17      
2 A' 1084 1078 179.29      
3 A' 999 993 16.77      
4 A' 736 732 57.64      
5 A' 563 560 5.52      
6 A' 553 550 0.01      
7 A' 390 387 1.95      
8 A' 227 225 0.35      
9 A" 145 145 0.06      

Unscaled Zero Point Vibrational Energy (zpe) 3065.0 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 3048.1 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 BLYP/3-21G
ABC
0.35888 0.13635 0.09881

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.674 0.000
O2 -0.781 -0.797 0.000
O3 1.250 0.593 0.000
O4 -0.858 1.596 0.000
F5 0.345 -1.762 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 F5
N11.66501.25271.25992.4597
O21.66502.46112.39451.4830
O31.25272.46112.33452.5226
O41.25992.39452.33453.5671
F52.45971.48302.52263.5671

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 102.616 O2 N1 O3 114.282
O2 N1 O4 109.120 O3 N1 O4 136.597
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.477      
2 O -0.020      
3 O -0.197      
4 O -0.200      
5 F -0.060      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.023 0.306 0.000 0.307
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 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 99.750
(<r2>)1/2 9.988