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

using model chemistry: LSDA/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 LSDA/6-311G**
 hartrees
Energy at 0K-303.534113
Energy at 298.15K-303.536349
HF Energy-303.534113
Nuclear repulsion energy123.217348
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/6-311G**
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 1403 1386 186.86      
2 A1 853 843 217.22      
3 A1 596 589 52.62      
4 B1 759 750 11.62      
5 B2 1939 1916 425.95      
6 B2 567 560 5.08      

Unscaled Zero Point Vibrational Energy (zpe) 3058.7 cm-1
Scaled (by 0.9877) Zero Point Vibrational Energy (zpe) 3021.1 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/6-311G**
ABC
0.44351 0.37959 0.20453

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -0.195
F2 0.000 0.000 1.278
O3 0.000 1.090 -0.634
O4 0.000 -1.090 -0.634

Atom - Atom Distances (Å)
  N1 F2 O3 O4
N11.47311.17521.1752
F21.47312.20122.2012
O31.17522.20122.1801
O41.17522.20122.1801

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 111.944 F2 N1 O4 111.944
O3 N1 O4 136.113
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.434      
2 F -0.196      
3 O -0.119      
4 O -0.119      


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 -0.547 0.547
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.187 0.000 0.000
y 0.000 -22.400 0.000
z 0.000 0.000 -21.884
Traceless
 xyz
x 2.955 0.000 0.000
y 0.000 -1.865 0.000
z 0.000 0.000 -1.090
Polar
3z2-r2-2.181
x2-y23.213
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.076 0.000 0.000
y 0.000 3.404 0.000
z 0.000 0.000 2.800


<r2> (average value of r2) Å2
<r2> 53.629
(<r2>)1/2 7.323