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

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/cc-pVTZ
 hartrees
Energy at 0K-229.594398
Energy at 298.15K 
HF Energy-229.594398
Nuclear repulsion energy64.666483
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 PBEPBEultrafine/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' 1867 1854 221.60 9.82 0.24 0.39
2 A' 780 774 151.99 3.74 0.42 0.59
3 A' 512 509 78.10 8.58 0.42 0.59

Unscaled Zero Point Vibrational Energy (zpe) 1579.2 cm-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 1568.3 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 PBEPBEultrafine/cc-pVTZ
ABC
3.14899 0.38126 0.34008

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -0.965 -0.637 0.000
N2 0.000 0.570 0.000
O3 1.086 0.218 0.000

Atom - Atom Distances (Å)
  F1 N2 O3
F11.54572.2226
N21.54571.1417
O32.22261.1417

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 110.692
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.230      
2 N 0.179      
3 O 0.051      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.225 0.886 0.000 1.512
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.353 -0.283 0.000
y -0.283 -15.661 0.000
z 0.000 0.000 -14.307
Traceless
 xyz
x -1.369 -0.283 0.000
y -0.283 -0.331 0.000
z 0.000 0.000 1.700
Polar
3z2-r23.399
x2-y2-0.692
xy-0.283
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.983 0.683 0.000
y 0.683 1.958 0.000
z 0.000 0.000 1.189


<r2> (average value of r2) Å2
<r2> 33.777
(<r2>)1/2 5.812