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

using model chemistry: BLYP/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 BLYP/daug-cc-pVTZ
 hartrees
Energy at 0K-229.810599
Energy at 298.15K 
HF Energy-229.810599
Nuclear repulsion energy63.765341
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/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' 1855 1855 260.22 8.68 0.21 0.34
2 A' 732 732 146.34 4.32 0.27 0.42
3 A' 477 477 83.39 10.77 0.28 0.43

Unscaled Zero Point Vibrational Energy (zpe) 1532.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1532.2 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/daug-cc-pVTZ
ABC
3.09679 0.36585 0.32720

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -0.969 -0.684 0.000
N2 0.000 0.585 0.000
O3 1.090 0.257 0.000

Atom - Atom Distances (Å)
  F1 N2 O3
F11.59602.2633
N21.59601.1379
O32.26331.1379

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 110.645
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.394      
2 N 0.540      
3 O -0.146      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.576 1.249 0.000 2.011
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.827 -0.473 0.000
y -0.473 -16.205 0.000
z 0.000 0.000 -14.757
Traceless
 xyz
x -1.346 -0.473 0.000
y -0.473 -0.413 0.000
z 0.000 0.000 1.759
Polar
3z2-r23.518
x2-y2-0.622
xy-0.473
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.680 0.807 0.000
y 0.807 2.796 0.000
z 0.000 0.000 1.894


<r2> (average value of r2) Å2
<r2> 35.025
(<r2>)1/2 5.918