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

using model chemistry: B97D3/daug-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 B97D3/daug-cc-pVTZ
 hartrees
Energy at 0K-229.701428
Energy at 298.15K 
HF Energy-229.701428
Nuclear repulsion energy64.454494
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 B97D3/daug-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' 1899 1899 257.87 8.77 0.20 0.33
2 A' 752 752 148.87 3.72 0.28 0.44
3 A' 490 490 97.76 10.64 0.28 0.44

Unscaled Zero Point Vibrational Energy (zpe) 1570.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1570.6 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 B97D3/daug-cc-pVTZ
ABC
3.15940 0.37517 0.33535

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -0.962 -0.665 0.000
N2 0.000 0.576 0.000
O3 1.082 0.244 0.000

Atom - Atom Distances (Å)
  F1 N2 O3
F11.56992.2369
N21.56991.1317
O32.23691.1317

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 110.741
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.410      
2 N 0.593      
3 O -0.183      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.493 1.158 0.000 1.890
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.528 -0.429 0.000
y -0.429 -15.934 0.000
z 0.000 0.000 -14.500
Traceless
 xyz
x -1.312 -0.429 0.000
y -0.429 -0.420 0.000
z 0.000 0.000 1.731
Polar
3z2-r23.463
x2-y2-0.594
xy-0.429
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.549 0.744 0.000
y 0.744 2.671 0.000
z 0.000 0.000 1.835


<r2> (average value of r2) Å2
<r2> 34.246
(<r2>)1/2 5.852