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

using model chemistry: B3LYP/TZVP

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/TZVP
 hartrees
Energy at 0K-380.147442
Energy at 298.15K-380.150053
HF Energy-380.147442
Nuclear repulsion energy182.224413
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/TZVP
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' 1826 1763 430.96      
2 A' 1350 1303 236.57      
3 A' 999 964 43.77      
4 A' 820 791 166.77      
5 A' 644 622 5.40      
6 A' 448 433 31.89      
7 A' 291 281 2.61      
8 A" 710 686 10.77      
9 A" 153 148 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 3620.1 cm-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 3494.9 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/TZVP
ABC
0.40365 0.14924 0.10896

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.638 0.000
O2 -0.693 -0.734 0.000
O3 1.180 0.635 0.000
O4 -0.843 1.473 0.000
F5 0.317 -1.718 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 F5
N11.53771.17981.18642.3770
O21.53772.32012.21271.4093
O31.17982.32012.18952.5058
O41.18642.21272.18953.3949
F52.37701.40932.50583.3949

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 107.441 O2 N1 O3 116.631
O2 N1 O4 107.942 O3 N1 O4 135.427
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.259      
2 O -0.002      
3 O -0.066      
4 O -0.103      
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
  0.017 0.291 0.000 0.292
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.148 0.421 0.000
y 0.421 -27.971 0.000
z 0.000 0.000 -24.892
Traceless
 xyz
x -1.716 0.421 0.000
y 0.421 -1.451 0.000
z 0.000 0.000 3.167
Polar
3z2-r26.335
x2-y2-0.177
xy0.421
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.425 -0.573 0.000
y -0.573 5.222 0.000
z 0.000 0.000 1.731


<r2> (average value of r2) Å2
<r2> 92.735
(<r2>)1/2 9.630