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

using model chemistry: PBEPBE/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at PBEPBE/6-31G(2df,p)
 hartrees
Energy at 0K-229.510986
Energy at 298.15K 
HF Energy-229.510986
Nuclear repulsion energy65.087695
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 PBEPBE/6-31G(2df,p)
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' 1842 1823 177.10 8.39 0.20 0.33
2 A' 807 799 138.19 3.48 0.33 0.50
3 A' 535 529 64.77 7.25 0.36 0.53

Unscaled Zero Point Vibrational Energy (zpe) 1592.0 cm-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 1575.6 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 PBEPBE/6-31G(2df,p)
ABC
3.15450 0.39066 0.34761

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -0.968 -0.599 0.000
N2 0.000 0.561 0.000
O3 1.089 0.183 0.000

Atom - Atom Distances (Å)
  F1 N2 O3
F11.51072.2003
N21.51071.1529
O32.20031.1529

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 110.678
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.187      
2 N 0.203      
3 O -0.016      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.851 0.540 0.000 1.008
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.804 -0.140 0.000
y -0.140 -15.341 0.000
z 0.000 0.000 -14.031
Traceless
 xyz
x -1.118 -0.140 0.000
y -0.140 -0.424 0.000
z 0.000 0.000 1.541
Polar
3z2-r23.082
x2-y2-0.463
xy-0.140
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.906 0.537 0.000
y 0.537 1.903 0.000
z 0.000 0.000 1.322


<r2> (average value of r2) Å2
<r2> 33.022
(<r2>)1/2 5.747