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

using model chemistry: LSDA/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at LSDA/6-31G**
 hartrees
Energy at 0K-378.193226
Energy at 298.15K-378.195915
Nuclear repulsion energy184.287125
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 LSDA/6-31G**
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' 1908 1872 290.86      
2 A' 1384 1358 190.61      
3 A' 1017 998 63.37      
4 A' 800 785 99.03      
5 A' 666 654 2.61      
6 A' 463 455 12.74      
7 A' 301 296 0.64      
8 A" 705 692 10.33      
9 A" 191 187 0.09      

Unscaled Zero Point Vibrational Energy (zpe) 3717.7 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 3648.2 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 LSDA/6-31G**
ABC
0.40587 0.15614 0.11276

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.612 0.000
O2 -0.696 -0.704 0.000
O3 1.189 0.579 0.000
O4 -0.833 1.471 0.000
F5 0.302 -1.673 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 F5
N11.48791.18961.19732.3047
O21.48792.28002.17951.3910
O31.18962.28002.21032.4211
O41.19732.17952.21033.3432
F52.30471.39102.42113.3432

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 106.318 O2 N1 O3 116.321
O2 N1 O4 108.031 O3 N1 O4 135.648
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.659      
2 O -0.033      
3 O -0.268      
4 O -0.271      
5 F -0.088      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.014 -0.183 0.000 0.183
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.123 0.279 0.000
y 0.279 -26.507 0.000
z 0.000 0.000 -24.378
Traceless
 xyz
x -1.681 0.279 0.000
y 0.279 -0.756 0.000
z 0.000 0.000 2.437
Polar
3z2-r24.874
x2-y2-0.616
xy0.279
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.861 -0.520 0.000
y -0.520 4.723 0.000
z 0.000 0.000 1.471


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