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 FNO2 (Nitryl fluoride)

using model chemistry: LSDA/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at LSDA/6-31G**
 hartrees
Energy at 0K-303.438029
Energy at 298.15K-303.440267
HF Energy-303.438029
Nuclear repulsion energy123.065151
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 LSDA/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1412 1386 180.67      
2 A1 869 852 206.83      
3 A1 614 602 21.14      
4 B1 753 739 11.44      
5 B2 1934 1898 365.27      
6 B2 564 554 4.52      

Unscaled Zero Point Vibrational Energy (zpe) 3073.0 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 3015.5 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 LSDA/6-31G**
ABC
0.43760 0.38454 0.20468

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.181
F2 0.000 0.000 1.268
O3 0.000 1.097 -0.634
O4 0.000 -1.097 -0.634

Atom - Atom Distances (Å)
  N1 F2 O3 O4
N11.44941.18701.1870
F21.44942.19582.1958
O31.18702.19582.1948
O41.18702.19582.1948

picture of Nitryl fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 N1 O3 112.410 F2 N1 O4 112.410
O3 N1 O4 135.179
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.682      
2 F -0.194      
3 O -0.244      
4 O -0.244      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -0.131 0.131
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.950 0.000 0.000
y 0.000 -22.054 0.000
z 0.000 0.000 -21.131
Traceless
 xyz
x 2.643 0.000 0.000
y 0.000 -2.013 0.000
z 0.000 0.000 -0.629
Polar
3z2-r2-1.259
x2-y23.104
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.216 0.000 0.000
y 0.000 3.383 0.000
z 0.000 0.000 2.749


<r2> (average value of r2) Å2
<r2> 53.335
(<r2>)1/2 7.303