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

using model chemistry: HF/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at HF/3-21G
 hartrees
Energy at 0K-227.334174
Energy at 298.15K 
HF Energy-227.334174
Nuclear repulsion energy66.341709
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 HF/3-21G
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' 1759 1593 139.41 11.83 0.30 0.46
2 A' 974 882 211.17 13.26 0.35 0.51
3 A' 676 613 16.86 6.97 0.54 0.70

Unscaled Zero Point Vibrational Energy (zpe) 1704.3 cm-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 1543.4 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 HF/3-21G
ABC
3.17214 0.41285 0.36530

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -0.956 -0.551 0.000
N2 0.000 0.551 0.000
O3 1.075 0.138 0.000

Atom - Atom Distances (Å)
  F1 N2 O3
F11.45922.1444
N21.45921.1518
O32.14441.1518

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 109.871
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.296      
2 N 0.570      
3 O -0.274      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.551 0.862 0.000 1.022
CHELPG 0.534 0.998 0.000 1.132
AIM        
ESP 0.548 0.996 0.000 1.137


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -17.328 -0.338 0.000
y -0.338 -15.710 0.000
z 0.000 0.000 -13.839
Traceless
 xyz
x -2.553 -0.338 0.000
y -0.338 -0.127 0.000
z 0.000 0.000 2.680
Polar
3z2-r25.361
x2-y2-1.617
xy-0.338
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.355 0.385 0.000
y 0.385 1.121 0.000
z 0.000 0.000 0.570


<r2> (average value of r2) Å2
<r2> 32.240
(<r2>)1/2 5.678