return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/cc-pVTZ
 hartrees
Energy at 0K-229.801812
Energy at 298.15K 
HF Energy-229.801812
Nuclear repulsion energy65.629493
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 B3LYPultrafine/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' 1938 1874 241.09 9.48 0.24 0.39
2 A' 798 772 177.21 3.44 0.46 0.63
3 A' 535 518 115.99 9.13 0.42 0.59

Unscaled Zero Point Vibrational Energy (zpe) 1636.0 cm-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 1581.5 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 B3LYPultrafine/cc-pVTZ
ABC
3.21043 0.39451 0.35133

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -0.952 -0.621 0.000
N2 0.000 0.563 0.000
O3 1.071 0.206 0.000

Atom - Atom Distances (Å)
  F1 N2 O3
F11.51902.1856
N21.51901.1289
O32.18561.1289

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 110.395
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.260      
2 N 0.219      
3 O 0.041      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.225 0.973 0.000 1.564
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.500 -0.374 0.000
y -0.374 -15.710 0.000
z 0.000 0.000 -14.247
Traceless
 xyz
x -1.521 -0.374 0.000
y -0.374 -0.336 0.000
z 0.000 0.000 1.857
Polar
3z2-r23.715
x2-y2-0.790
xy-0.374
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.864 0.620 0.000
y 0.620 1.870 0.000
z 0.000 0.000 1.167


<r2> (average value of r2) Å2
<r2> 33.034
(<r2>)1/2 5.747