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

using model chemistry: BLYP/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 BLYP/6-31G(2df,p)
 hartrees
Energy at 0K-380.018063
Energy at 298.15K-380.020508
Nuclear repulsion energy179.167822
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/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' 1766 1756 277.66      
2 A' 1291 1284 184.03      
3 A' 945 940 53.30      
4 A' 764 760 93.80      
5 A' 593 590 3.15      
6 A' 387 385 18.67      
7 A' 262 261 0.75      
8 A" 661 657 7.38      
9 A" 166 165 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 3417.1 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 3398.3 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/6-31G(2df,p)
ABC
0.38864 0.14483 0.10551

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.654 0.000
O2 -0.709 -0.760 0.000
O3 1.199 0.640 0.000
O4 -0.861 1.499 0.000
F5 0.330 -1.734 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 F5
N11.58171.19921.20652.4107
O21.58172.36642.26441.4238
O31.19922.36642.23212.5281
O41.20652.26442.23213.4456
F52.41071.42382.52813.4456

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 106.541 O2 N1 O3 115.946
O2 N1 O4 107.850 O3 N1 O4 136.203
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.664      
2 O -0.080      
3 O -0.241      
4 O -0.251      
5 F -0.092      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.022 0.202 0.000 0.203
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.677 0.292 0.000
y 0.292 -26.335 0.000
z 0.000 0.000 -24.254
Traceless
 xyz
x -1.383 0.292 0.000
y 0.292 -0.869 0.000
z 0.000 0.000 2.252
Polar
3z2-r24.504
x2-y2-0.342
xy0.292
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.223 -0.441 0.000
y -0.441 5.422 0.000
z 0.000 0.000 1.956


<r2> (average value of r2) Å2
<r2> 94.451
(<r2>)1/2 9.719