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

using model chemistry: mPW1PW91/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at mPW1PW91/6-311G*
 hartrees
Energy at 0K-380.000015
Energy at 298.15K-380.002772
Nuclear repulsion energy185.123580
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 mPW1PW91/6-311G*
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' 1917 1830 429.75      
2 A' 1407 1343 236.45      
3 A' 1036 989 35.52      
4 A' 851 813 171.13      
5 A' 691 660 4.78      
6 A' 496 473 27.09      
7 A' 317 303 2.35      
8 A" 751 716 14.43      
9 A" 169 161 0.11      

Unscaled Zero Point Vibrational Energy (zpe) 3817.8 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 3643.7 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 mPW1PW91/6-311G*
ABC
0.41374 0.15544 0.11299

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.615 0.000
O2 -0.684 -0.706 0.000
O3 1.175 0.605 0.000
O4 -0.827 1.458 0.000
F5 0.298 -1.685 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 F5
N11.48771.17491.18102.3189
O21.48772.27432.16931.3860
O31.17492.27432.17612.4514
O41.18102.16932.17613.3382
F52.31891.38602.45143.3382

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 107.539 O2 N1 O3 116.853
O2 N1 O4 108.206 O3 N1 O4 134.941
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.515      
2 O -0.034      
3 O -0.186      
4 O -0.202      
5 F -0.093      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.030 0.043 0.000 0.053
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> 89.739
(<r2>)1/2 9.473