return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: BLYP/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at BLYP/cc-pVDZ
 hartrees
Energy at 0K-380.025003
Energy at 298.15K-380.027406
Nuclear repulsion energy177.972620
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 BLYP/cc-pVDZ
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' 1774 1777 275.84      
2 A' 1298 1300 203.15      
3 A' 909 911 59.59      
4 A' 766 767 93.25      
5 A' 580 581 3.01      
6 A' 384 385 17.06      
7 A' 250 251 0.86      
8 A" 647 648 9.09      
9 A" 162 162 0.06      

Unscaled Zero Point Vibrational Energy (zpe) 3384.5 cm-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 3389.9 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 BLYP/cc-pVDZ
ABC
0.38447 0.14246 0.10395

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.664 0.000
O2 -0.716 -0.770 0.000
O3 1.200 0.651 0.000
O4 -0.867 1.505 0.000
F5 0.340 -1.749 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 F5
N11.60201.20031.20842.4362
O21.60202.38542.27971.4399
O31.20032.38542.23692.5495
O41.20842.27972.23693.4705
F52.43621.43992.54953.4705

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 106.307 O2 N1 O3 115.949
O2 N1 O4 107.598 O3 N1 O4 136.454
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.355      
2 O -0.040      
3 O -0.108      
4 O -0.122      
5 F -0.085      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.048 0.482 0.000 0.484
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.868 0.350 0.000
y 0.350 -26.654 0.000
z 0.000 0.000 -24.310
Traceless
 xyz
x -1.387 0.350 0.000
y 0.350 -1.065 0.000
z 0.000 0.000 2.451
Polar
3z2-r24.903
x2-y2-0.215
xy0.350
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.953 -0.559 -0.000
y -0.559 5.011 0.000
z -0.000 0.000 1.155


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000