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

using model chemistry: HSEh1PBE/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at HSEh1PBE/6-31+G**
 hartrees
Energy at 0K-379.668178
Energy at 298.15K-379.670914
HF Energy-379.668178
Nuclear repulsion energy184.590459
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 HSEh1PBE/6-31+G**
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' 1905 1819 435.28      
2 A' 1405 1341 226.61      
3 A' 1036 990 41.84      
4 A' 833 795 169.60      
5 A' 686 655 2.37      
6 A' 494 472 22.84      
7 A' 313 299 2.06      
8 A" 743 710 11.26      
9 A" 167 160 0.19      

Unscaled Zero Point Vibrational Energy (zpe) 3790.6 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 3619.3 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 HSEh1PBE/6-31+G**
ABC
0.40988 0.15527 0.11261

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.609 0.000
O2 -0.687 -0.697 0.000
O3 1.184 0.599 0.000
O4 -0.829 1.464 0.000
F5 0.296 -1.688 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 F5
N11.47561.18361.19092.3161
O21.47562.27572.16541.3958
O31.18362.27572.19062.4537
O41.19092.16542.19063.3467
F52.31611.39582.45373.3467

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 107.504 O2 N1 O3 117.276
O2 N1 O4 108.124 O3 N1 O4 134.600
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.036      
2 O 0.144      
3 O -0.036      
4 O -0.056      
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
  -0.080 -0.092 0.000 0.121
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.992 0.363 0.000
y 0.363 -27.859 0.000
z 0.000 0.000 -24.961
Traceless
 xyz
x -1.583 0.363 0.000
y 0.363 -1.382 0.000
z 0.000 0.000 2.965
Polar
3z2-r25.929
x2-y2-0.134
xy0.363
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.555 -0.566 0.000
y -0.566 5.291 0.000
z 0.000 0.000 2.115


<r2> (average value of r2) Å2
<r2> 90.239
(<r2>)1/2 9.499