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All results from a given calculation for FNO2 (Nitryl fluoride)

using model chemistry: mPW1PW91/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at mPW1PW91/6-311G**
 hartrees
Energy at 0K-304.894093
Energy at 298.15K-304.896382
HF Energy-304.894093
Nuclear repulsion energy124.256301
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 mPW1PW91/6-311G**
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 1425 1363 202.79      
2 A1 881 843 248.44      
3 A1 621 594 57.27      
4 B1 789 754 16.24      
5 B2 1943 1858 537.11      
6 B2 599 573 4.32      

Unscaled Zero Point Vibrational Energy (zpe) 3128.0 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 2992.6 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 mPW1PW91/6-311G**
ABC
0.44863 0.38918 0.20840

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.183
F2 0.000 0.000 1.261
O3 0.000 1.084 -0.629
O4 0.000 -1.084 -0.629

Atom - Atom Distances (Å)
  N1 F2 O3 O4
N11.44441.17181.1718
F21.44442.17882.1788
O31.17182.17882.1676
O41.17182.17882.1676

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 112.352 F2 N1 O4 112.352
O3 N1 O4 135.296
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.561      
2 F -0.210      
3 O -0.175      
4 O -0.175      


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 -0.328 0.328
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.994 0.000 0.000
y 0.000 -22.478 0.000
z 0.000 0.000 -21.820
Traceless
 xyz
x 3.155 0.000 0.000
y 0.000 -2.071 0.000
z 0.000 0.000 -1.084
Polar
3z2-r2-2.168
x2-y23.484
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.051 0.000 0.000
y 0.000 3.394 0.000
z 0.000 0.000 2.661


<r2> (average value of r2) Å2
<r2> 52.849
(<r2>)1/2 7.270