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

using model chemistry: B3LYP/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-229.808674
Energy at 298.15K 
HF Energy-229.808674
Nuclear repulsion energy65.440795
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/aug-cc-pVTZ
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' 1945 1882 267.29 8.70 0.19 0.32
2 A' 779 753 177.95 3.23 0.38 0.55
3 A' 521 504 135.46 10.89 0.32 0.48

Unscaled Zero Point Vibrational Energy (zpe) 1622.2 cm-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 1569.5 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/aug-cc-pVTZ
ABC
3.20097 0.39074 0.34823

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -0.952 -0.634 0.000
N2 0.000 0.567 0.000
O3 1.071 0.218 0.000

Atom - Atom Distances (Å)
  F1 N2 O3
F11.53232.1944
N21.53231.1258
O32.19441.1258

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 110.352
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.314      
2 N 0.411      
3 O -0.097      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.399 1.127 0.000 1.796
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.749 -0.456 0.000
y -0.456 -16.097 0.000
z 0.000 0.000 -14.569
Traceless
 xyz
x -1.417 -0.456 0.000
y -0.456 -0.438 0.000
z 0.000 0.000 1.854
Polar
3z2-r23.708
x2-y2-0.653
xy-0.456
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.380 0.672 0.000
y 0.672 2.494 0.000
z 0.000 0.000 1.731


<r2> (average value of r2) Å2
<r2> 33.439
(<r2>)1/2 5.783