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

using model chemistry: B1B95/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 B1B95/cc-pVTZ
 hartrees
Energy at 0K-229.737948
Energy at 298.15K 
HF Energy-229.737948
Nuclear repulsion energy66.507087
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 B1B95/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' 1970 1885 234.33 9.21 0.25 0.39
2 A' 824 789 193.55 3.34 0.48 0.65
3 A' 561 537 133.64 9.12 0.42 0.59

Unscaled Zero Point Vibrational Energy (zpe) 1677.1 cm-1
Scaled (by 0.9571) Zero Point Vibrational Energy (zpe) 1605.2 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 B1B95/cc-pVTZ
ABC
3.26222 0.40860 0.36312

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -0.945 -0.590 0.000
N2 0.000 0.553 0.000
O3 1.063 0.180 0.000

Atom - Atom Distances (Å)
  F1 N2 O3
F11.48282.1506
N21.48281.1264
O32.15061.1264

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 110.275
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.244      
2 N 0.220      
3 O 0.024      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.083 0.862 0.000 1.384
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.364 -0.334 0.000
y -0.334 -15.614 0.000
z 0.000 0.000 -14.144
Traceless
 xyz
x -1.485 -0.334 0.000
y -0.334 -0.360 0.000
z 0.000 0.000 1.845
Polar
3z2-r23.689
x2-y2-0.750
xy-0.334
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.801 0.541 0.000
y 0.541 1.790 0.000
z 0.000 0.000 1.164


<r2> (average value of r2) Å2
<r2> 32.211
(<r2>)1/2 5.675