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

using model chemistry: B97D3/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B97D3/3-21G
 hartrees
Energy at 0K-377.718799
Energy at 298.15K-377.721103
HF Energy-377.718799
Nuclear repulsion energy 
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 B97D3/3-21G
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' 1471 1446 124.41      
2 A' 1103 1085 188.06      
3 A' 1012 995 16.96      
4 A' 749 737 65.15      
5 A' 566 556 0.02      
6 A' 395 389 2.83      
7 A' 231 227 0.47      
8 A" 582 573 6.28      
9 A" 147 145 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 3129.1 cm-1
Scaled (by 0.983) Zero Point Vibrational Energy (zpe) 3075.9 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 B97D3/3-21G
ABC
0.36349 0.13749 0.09976

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.672 0.000
O2 -0.762 -0.793 0.000
O3 1.239 0.616 0.000
O4 -0.867 1.571 0.000
F5 0.347 -1.762 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 F5
N11.65121.24041.24902.4578
O21.65122.44762.36621.4725
O31.24042.44762.31242.5393
O41.24902.36622.31243.5466
F52.45781.47252.53933.5466

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 106.895 O2 N1 O3 116.521
O2 N1 O4 107.630 O3 N1 O4 135.849
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.509      
2 O -0.019      
3 O -0.211      
4 O -0.212      
5 F -0.068      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.025 0.355 0.000 0.355
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.711 0.457 0.000
y 0.457 -26.289 0.000
z 0.000 0.000 -24.178
Traceless
 xyz
x -1.478 0.457 0.000
y 0.457 -0.844 0.000
z 0.000 0.000 2.322
Polar
3z2-r24.644
x2-y2-0.423
xy0.457
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.701 -0.604 0.000
y -0.604 4.861 0.000
z 0.000 0.000 0.685


<r2> (average value of r2) Å2
<r2> 98.987
(<r2>)1/2 9.949