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

using model chemistry: B97D3/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B97D3/6-311G**
 hartrees
Energy at 0K-379.927369
Energy at 298.15K-379.929837
HF Energy-379.927369
Nuclear repulsion energy179.994239
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 B97D3/6-311G**
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' 1841 1814 339.15      
2 A' 1335 1316 223.22      
3 A' 921 908 68.89      
4 A' 791 780 106.73      
5 A' 599 590 4.17      
6 A' 388 382 26.40      
7 A' 262 259 1.60      
8 A" 674 664 9.21      
9 A" 164 162 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 3486.8 cm-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 3437.0 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 B97D3/6-311G**
ABC
0.39450 0.14472 0.10588

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.661 0.000
O2 -0.697 -0.766 0.000
O3 1.184 0.662 0.000
O4 -0.863 1.481 0.000
F5 0.334 -1.738 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 F5
N11.58761.18401.19102.4223
O21.58762.36142.25321.4180
O31.18402.36142.20512.5461
O41.19102.25322.20513.4354
F52.42231.41802.54613.4354

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 109.072 O2 N1 O3 117.471
O2 N1 O4 107.673 O3 N1 O4 134.856
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.455      
2 O -0.049      
3 O -0.148      
4 O -0.160      
5 F -0.099      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.078 0.548 0.000 0.553
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.235 0.347 0.000
y 0.347 -26.987 0.000
z 0.000 0.000 -24.493
Traceless
 xyz
x -1.495 0.347 0.000
y 0.347 -1.123 0.000
z 0.000 0.000 2.617
Polar
3z2-r25.235
x2-y2-0.248
xy0.347
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.080 -0.532 0.000
y -0.532 5.086 0.000
z 0.000 0.000 1.259


<r2> (average value of r2) Å2
<r2> 94.463
(<r2>)1/2 9.719