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: HSEh1PBE/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at HSEh1PBE/STO-3G
 hartrees
Energy at 0K-226.344757
Energy at 298.15K 
HF Energy-226.344757
Nuclear repulsion energy64.243879
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 HSEh1PBE/STO-3G
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' 1686 1489 27.28 4.22 0.27 0.42
2 A' 1179 1042 66.64 3.84 0.26 0.41
3 A' 643 568 3.44 2.44 0.60 0.75

Unscaled Zero Point Vibrational Energy (zpe) 1754.2 cm-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 1549.2 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 HSEh1PBE/STO-3G
ABC
2.78930 0.40155 0.35102

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -1.006 -0.451 0.000
N2 0.000 0.567 0.000
O3 1.131 0.012 0.000

Atom - Atom Distances (Å)
  F1 N2 O3
F11.43062.1866
N21.43061.2602
O32.18661.2602

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 108.542
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.020      
2 N 0.081      
3 O -0.061      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.197 -0.345 0.000 0.397
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.306 0.303 0.000
y 0.303 -14.185 0.000
z 0.000 0.000 -12.434
Traceless
 xyz
x -0.996 0.303 0.000
y 0.303 -0.814 0.000
z 0.000 0.000 1.811
Polar
3z2-r23.622
x2-y2-0.121
xy0.303
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.768 0.212 0.000
y 0.212 0.622 0.000
z 0.000 0.000 0.376


<r2> (average value of r2) Å2
<r2> 31.942
(<r2>)1/2 5.652