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

using model chemistry: HF/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at HF/daug-cc-pVTZ
 hartrees
Energy at 0K-378.311027
Energy at 298.15K-378.314124
HF Energy-378.311027
Nuclear repulsion energy191.640413
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 HF/daug-cc-pVTZ
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' 1934 1749 767.32      
2 A' 1536 1390 276.18      
3 A' 1284 1161 11.83      
4 A' 1029 931 191.66      
5 A' 831 752 10.70      
6 A' 638 577 3.28      
7 A' 399 361 1.71      
8 A" 890 805 24.21      
9 A" 163 148 0.39      

Unscaled Zero Point Vibrational Energy (zpe) 4352.3 cm-1
Scaled (by 0.9046) Zero Point Vibrational Energy (zpe) 3937.1 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 HF/daug-cc-pVTZ
ABC
0.44306 0.16724 0.12141

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.567 0.000
O2 -0.659 -0.651 0.000
O3 1.157 0.558 0.000
O4 -0.777 1.433 0.000
F5 0.248 -1.632 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 F5
N11.38491.15671.16302.2135
O21.38492.18122.08691.3362
O31.15672.18122.12232.3714
O41.16302.08692.12233.2318
F52.21351.33622.37143.2318

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 108.856 O2 N1 O3 117.953
O2 N1 O4 109.672 O3 N1 O4 132.375
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 2.282      
2 O -0.064      
3 O -0.828      
4 O -0.950      
5 F -0.440      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.238 -0.793 0.000 0.828
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.178 0.606 0.000
y 0.606 -27.839 0.000
z 0.000 0.000 -24.413
Traceless
 xyz
x -2.052 0.606 0.000
y 0.606 -1.543 0.000
z 0.000 0.000 3.595
Polar
3z2-r27.191
x2-y2-0.339
xy0.606
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.366 -0.660 0.000
y -0.660 4.681 0.000
z 0.000 0.000 2.296


<r2> (average value of r2) Å2
<r2> 84.838
(<r2>)1/2 9.211