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

using model chemistry: PBEPBEultrafine/TZVP

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/TZVP
 hartrees
Energy at 0K-229.598659
Energy at 298.15K 
HF Energy-229.598659
Nuclear repulsion energy64.245341
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/TZVP
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' 1885 1864 252.20 10.79 0.24 0.38
2 A' 762 754 155.25 4.09 0.41 0.58
3 A' 492 486 82.40 9.65 0.44 0.61

Unscaled Zero Point Vibrational Energy (zpe) 1569.7 cm-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 1551.8 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/TZVP
ABC
3.14028 0.37355 0.33384

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -0.968 -0.659 0.000
N2 0.000 0.575 0.000
O3 1.089 0.238 0.000

Atom - Atom Distances (Å)
  F1 N2 O3
F11.56822.2431
N21.56821.1397
O32.24311.1397

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 110.863
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.253      
2 N 0.159      
3 O 0.094      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.433 1.077 0.000 1.793
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.790 -0.394 0.000
y -0.394 -16.016 0.000
z 0.000 0.000 -14.466
Traceless
 xyz
x -1.549 -0.394 0.000
y -0.394 -0.387 0.000
z 0.000 0.000 1.937
Polar
3z2-r23.873
x2-y2-0.775
xy-0.394
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.121 0.767 0.000
y 0.767 2.059 0.000
z 0.000 0.000 1.201


<r2> (average value of r2) Å2
<r2> 34.423
(<r2>)1/2 5.867