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: HF/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-49.016102
Energy at 298.15K 
HF Energy-49.016102
Nuclear repulsion energy36.798689
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/CEP-121G
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' 1897 1731 214.98 20.16 0.31 0.47
2 A' 909 829 316.60 15.57 0.42 0.59
3 A' 661 603 59.47 13.24 0.49 0.66

Unscaled Zero Point Vibrational Energy (zpe) 1733.3 cm-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 1581.6 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/CEP-121G
ABC
3.14767 0.41428 0.36610

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -0.963 -0.528 0.000
N2 0.000 0.549 0.000
O3 1.083 0.114 0.000

Atom - Atom Distances (Å)
  F1 N2 O3
F11.44392.1437
N21.44391.1670
O32.14371.1670

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 109.931
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.317      
2 N 0.366      
3 O -0.049      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.716 0.955 0.000 1.194
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.143 -0.544 0.000
y -0.544 -16.424 0.000
z 0.000 0.000 -14.315
Traceless
 xyz
x -2.773 -0.544 0.000
y -0.544 -0.195 0.000
z 0.000 0.000 2.968
Polar
3z2-r25.936
x2-y2-1.718
xy-0.544
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.902 0.400 0.000
y 0.400 1.499 0.000
z 0.000 0.000 0.889


<r2> (average value of r2) Å2
<r2> 27.231
(<r2>)1/2 5.218