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

using model chemistry: HF/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-378.214181
Energy at 298.15K-378.217281
Nuclear repulsion energy191.103352
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/aug-cc-pVDZ
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' 1951 1777 748.29      
2 A' 1549 1411 272.67      
3 A' 1258 1145 10.65      
4 A' 1026 934 186.69      
5 A' 826 752 11.75      
6 A' 637 580 2.74      
7 A' 397 362 1.54      
8 A" 883 804 23.68      
9 A" 163 148 0.43      

Unscaled Zero Point Vibrational Energy (zpe) 4344.6 cm-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 3956.2 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/aug-cc-pVDZ
ABC
0.43915 0.16690 0.12094

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.566 0.000
O2 -0.664 -0.651 0.000
O3 1.162 0.556 0.000
O4 -0.779 1.437 0.000
F5 0.250 -1.633 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 F5
N11.38541.16221.16922.2127
O21.38542.18802.09091.3412
O31.16222.18802.13232.3711
O41.16922.09092.13233.2380
F52.21271.34122.37113.2380

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 108.481 O2 N1 O3 118.115
O2 N1 O4 109.578 O3 N1 O4 132.307
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 1.608      
2 O -0.125      
3 O -0.524      
4 O -0.610      
5 F -0.349      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.239 -0.790 0.000 0.825
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> 85.217
(<r2>)1/2 9.231