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

using model chemistry: HF/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-378.296758
Energy at 298.15K-378.299879
Nuclear repulsion energy191.999813
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/6-311+G(3df,2p)
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' 1945 1767 766.88      
2 A' 1546 1405 275.62      
3 A' 1292 1174 11.14      
4 A' 1037 942 188.85      
5 A' 836 760 11.03      
6 A' 645 586 2.95      
7 A' 401 364 1.57      
8 A" 896 814 23.78      
9 A" 166 151 0.39      

Unscaled Zero Point Vibrational Energy (zpe) 4382.3 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 3981.8 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 HF/6-311+G(3df,2p)
ABC
0.44434 0.16797 0.12189

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.565 0.000
O2 -0.657 -0.650 0.000
O3 1.156 0.556 0.000
O4 -0.776 1.431 0.000
F5 0.246 -1.628 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 F5
N11.38181.15571.16212.2072
O21.38182.17772.08421.3315
O31.15572.17772.12002.3661
O41.16212.08422.12003.2250
F52.20721.33152.36613.2250

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 108.860 O2 N1 O3 117.956
O2 N1 O4 109.727 O3 N1 O4 132.317
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 1.662      
2 O -0.160      
3 O -0.631      
4 O -0.668      
5 F -0.202      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.233 -0.809 0.000 0.842
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.142 0.549 0.000
y 0.549 -27.814 0.000
z 0.000 0.000 -24.540
Traceless
 xyz
x -1.965 0.549 0.000
y 0.549 -1.473 0.000
z 0.000 0.000 3.438
Polar
3z2-r26.877
x2-y2-0.328
xy0.549
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.258 -0.655 0.000
y -0.655 4.567 0.000
z 0.000 0.000 2.207


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000