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

using model chemistry: B3LYP/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B3LYP/STO-3G
 hartrees
Energy at 0K-374.757666
Energy at 298.15K-374.759808
Nuclear repulsion energy174.040381
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 B3LYP/STO-3G
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' 1697 1514 33.73      
2 A' 1335 1191 28.15      
3 A' 1260 1124 58.29      
4 A' 824 735 38.97      
5 A' 589 525 3.28      
6 A' 422 377 0.25      
7 A' 241 215 0.36      
8 A" 504 450 2.10      
9 A" 138 123 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 3504.6 cm-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 3127.5 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 B3LYP/STO-3G
ABC
0.35909 0.14156 0.10153

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.623 0.000
O2 -0.784 -0.777 0.000
O3 1.295 0.505 0.000
O4 -0.799 1.647 0.000
F5 0.256 -1.707 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 F5
N11.60431.30041.29932.3440
O21.60432.44282.42411.3959
O31.30042.44282.38542.4440
O41.29932.42412.38543.5166
F52.34401.39592.44403.5166

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 102.532 O2 N1 O3 114.074
O2 N1 O4 112.780 O3 N1 O4 133.146
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.140      
2 O 0.006      
3 O -0.082      
4 O -0.077      
5 F 0.013      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.033 -0.598 0.000 0.599
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.162 0.306 0.000
y 0.306 -23.164 0.000
z 0.000 0.000 -21.658
Traceless
 xyz
x -1.751 0.306 0.000
y 0.306 -0.255 0.000
z 0.000 0.000 2.005
Polar
3z2-r24.011
x2-y2-0.997
xy0.306
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.593 -0.473 0.000
y -0.473 3.586 0.000
z 0.000 0.000 0.386


<r2> (average value of r2) Å2
<r2> 95.923
(<r2>)1/2 9.794