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

using model chemistry: wB97X-D/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at wB97X-D/6-311G**
 hartrees
Energy at 0K-379.978664
Energy at 298.15K-379.981443
HF Energy-379.978664
Nuclear repulsion energy185.291904
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 wB97X-D/6-311G**
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' 1905 1822 438.38      
2 A' 1408 1347 238.75      
3 A' 1042 997 30.01      
4 A' 858 820 182.47      
5 A' 701 671 3.80      
6 A' 509 487 24.85      
7 A' 331 316 2.24      
8 A" 749 716 15.50      
9 A" 156 150 0.12      

Unscaled Zero Point Vibrational Energy (zpe) 3829.4 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 3662.8 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 wB97X-D/6-311G**
ABC
0.41412 0.15592 0.11327

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.613 0.000
O2 -0.690 -0.706 0.000
O3 1.177 0.599 0.000
O4 -0.824 1.462 0.000
F5 0.300 -1.681 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 F5
N11.48861.17691.18362.3137
O21.48862.27812.17261.3899
O31.17692.27812.17922.4434
O41.18362.17262.17923.3387
F52.31371.38992.44343.3387

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 106.936 O2 N1 O3 116.965
O2 N1 O4 108.245 O3 N1 O4 134.790
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.506      
2 O -0.030      
3 O -0.184      
4 O -0.200      
5 F -0.091      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.049 -0.020 0.000 0.053
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.812 0.436 0.000
y 0.436 -27.510 0.000
z 0.000 0.000 -24.447
Traceless
 xyz
x -1.833 0.436 0.000
y 0.436 -1.381 0.000
z 0.000 0.000 3.214
Polar
3z2-r26.427
x2-y2-0.302
xy0.436
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.899 -0.640 0.000
y -0.640 4.414 0.000
z 0.000 0.000 1.246


<r2> (average value of r2) Å2
<r2> 89.596
(<r2>)1/2 9.465