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

using model chemistry: BLYP/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 BLYP/3-21G*
 hartrees
Energy at 0K-228.419535
Energy at 298.15K 
HF Energy-228.419535
Nuclear repulsion energy62.259288
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 BLYP/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' 1438 1429 104.47 6.84 0.28 0.43
2 A' 827 821 101.29 5.43 0.29 0.45
3 A' 507 504 9.41 5.31 0.53 0.70

Unscaled Zero Point Vibrational Energy (zpe) 1386.0 cm-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 1377.0 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 BLYP/3-21G*
ABC
2.90642 0.35707 0.31800

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -1.014 -0.622 0.000
N2 0.000 0.584 0.000
O3 1.141 0.189 0.000

Atom - Atom Distances (Å)
  F1 N2 O3
F11.57532.3023
N21.57531.2072
O32.30231.2072

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 110.978
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.164      
2 N 0.334      
3 O -0.171      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.611 0.512 0.000 0.797
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.251 -0.012 0.000
y -0.012 -15.173 0.000
z 0.000 0.000 -13.797
Traceless
 xyz
x -1.766 -0.012 0.000
y -0.012 -0.150 0.000
z 0.000 0.000 1.915
Polar
3z2-r23.830
x2-y2-1.077
xy-0.012
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.596 0.605 0.000
y 0.605 1.298 0.000
z 0.000 0.000 0.599


<r2> (average value of r2) Å2
<r2> 35.231
(<r2>)1/2 5.936