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All results from a given calculation for FNO (Nitrosyl fluoride)

using model chemistry: wB97X-D/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at wB97X-D/3-21G*
 hartrees
Energy at 0K-228.359749
Energy at 298.15K 
HF Energy-228.359749
Nuclear repulsion energy64.349532
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 wB97X-D/3-21G*
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' 1599 1516 121.46 7.28 0.28 0.43
2 A' 907 860 160.84 6.17 0.31 0.48
3 A' 587 556 14.35 5.33 0.55 0.71

Unscaled Zero Point Vibrational Energy (zpe) 1546.8 cm-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 1466.1 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 wB97X-D/3-21G*
ABC
3.02926 0.38563 0.34208

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -0.983 -0.583 0.000
N2 0.000 0.567 0.000
O3 1.106 0.159 0.000

Atom - Atom Distances (Å)
  F1 N2 O3
F11.51342.2173
N21.51341.1789
O32.21731.1789

picture of Nitrosyl fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 N2 O3 110.268
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.214      
2 N 0.418      
3 O -0.204      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.608 0.641 0.000 0.884
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.647 -0.143 0.000
y -0.143 -15.382 0.000
z 0.000 0.000 -13.778
Traceless
 xyz
x -2.067 -0.143 0.000
y -0.143 -0.170 0.000
z 0.000 0.000 2.237
Polar
3z2-r24.474
x2-y2-1.265
xy-0.143
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.432 0.491 0.000
y 0.491 1.185 0.000
z 0.000 0.000 0.593


<r2> (average value of r2) Å2
<r2> 33.541
(<r2>)1/2 5.791