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

using model chemistry: HF/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at HF/6-31G(2df,p)
 hartrees
Energy at 0K-228.637923
Energy at 298.15K 
HF Energy-228.637923
Nuclear repulsion energy69.292863
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 HF/6-31G(2df,p)
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' 2096 1898 194.62 11.22 0.23 0.38
2 A' 992 898 275.01 5.38 0.39 0.56
3 A' 744 674 86.65 7.19 0.38 0.55

Unscaled Zero Point Vibrational Energy (zpe) 1915.8 cm-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 1734.8 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 HF/6-31G(2df,p)
ABC
3.50166 0.45173 0.40011

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -0.925 -0.494 0.000
N2 0.000 0.518 0.000
O3 1.041 0.102 0.000

Atom - Atom Distances (Å)
  F1 N2 O3
F11.37102.0546
N21.37101.1212
O32.05461.1212

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 110.658
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.306      
2 N 0.473      
3 O -0.167      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.365 0.509 0.000 0.626
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.250 -0.235 0.000
y -0.235 -15.566 0.000
z 0.000 0.000 -13.975
Traceless
 xyz
x -1.480 -0.235 0.000
y -0.235 -0.453 0.000
z 0.000 0.000 1.933
Polar
3z2-r23.866
x2-y2-0.685
xy-0.235
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.553 0.238 0.000
y 0.238 1.586 0.000
z 0.000 0.000 1.261


<r2> (average value of r2) Å2
<r2> 30.064
(<r2>)1/2 5.483