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

using model chemistry: B3LYP/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B3LYP/CEP-121G
 hartrees
Energy at 0K-49.902780
Energy at 298.15K 
HF Energy-49.902780
Nuclear repulsion energy34.973357
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 B3LYP/CEP-121G
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' 1690 1647 196.33 12.34 0.28 0.44
2 A' 779 759 192.68 6.76 0.39 0.56
3 A' 519 506 42.85 9.32 0.49 0.66

Unscaled Zero Point Vibrational Energy (zpe) 1494.1 cm-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 1456.0 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 B3LYP/CEP-121G
ABC
2.91702 0.36781 0.32662

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-121G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -1.000 -0.613 0.000
N2 0.000 0.582 0.000
O3 1.125 0.180 0.000

Atom - Atom Distances (Å)
  F1 N2 O3
F11.55802.2681
N21.55801.1948
O32.26811.1948

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 110.262
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.265      
2 N 0.219      
3 O 0.047      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.115 1.017 0.000 1.510
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.591 -0.436 0.000
y -0.436 -16.130 0.000
z 0.000 0.000 -14.346
Traceless
 xyz
x -2.353 -0.436 0.000
y -0.436 -0.161 0.000
z 0.000 0.000 2.514
Polar
3z2-r25.029
x2-y2-1.461
xy-0.436
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.103 0.678 0.000
y 0.678 1.740 0.000
z 0.000 0.000 0.912


<r2> (average value of r2) Å2
<r2> 29.118
(<r2>)1/2 5.396