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

using model chemistry: mPW1PW91/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at mPW1PW91/6-31G**
 hartrees
Energy at 0K-379.893991
Energy at 298.15K-379.896758
Nuclear repulsion energy184.981129
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 mPW1PW91/6-31G**
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' 1920 1827 377.91      
2 A' 1415 1346 220.30      
3 A' 1066 1014 29.59      
4 A' 847 806 162.87      
5 A' 694 660 1.68      
6 A' 503 478 17.80      
7 A' 324 308 1.58      
8 A" 744 708 14.84      
9 A" 169 160 0.12      

Unscaled Zero Point Vibrational Energy (zpe) 3839.9 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 3653.6 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 mPW1PW91/6-31G**
ABC
0.41098 0.15639 0.11328

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.605 0.000
O2 -0.690 -0.696 0.000
O3 1.184 0.588 0.000
O4 -0.823 1.467 0.000
F5 0.292 -1.679 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 F5
N11.47301.18411.19092.3028
O21.47302.27192.16651.3896
O31.18412.27192.19042.4362
O41.19092.16652.19043.3371
F52.30281.38962.43623.3371

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 107.081 O2 N1 O3 117.109
O2 N1 O4 108.372 O3 N1 O4 134.519
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.783      
2 O -0.038      
3 O -0.317      
4 O -0.320      
5 F -0.108      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.054 -0.237 0.000 0.243
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> 89.288
(<r2>)1/2 9.449