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

using model chemistry: PM6

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM6
 hartrees
Energy at 0K 
Energy at 298.15K-0.004661
HF Energy-0.004661
Nuclear repulsion energy63.887003
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 PM6
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' 1862 1978 324.28      
2 A' 960 1020 282.60      
3 A' 611 650 8.27      

Unscaled Zero Point Vibrational Energy (zpe) 1716.3 cm-1
Scaled (by 1.0624) Zero Point Vibrational Energy (zpe) 1823.4 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 PM6
ABC
3.22653 0.42283 0.37384

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM6

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -0.952 -0.524 0.000
N2 0.000 0.542 0.000
O3 1.071 0.115 0.000

Atom - Atom Distances (Å)
  F1 N2 O3
F11.42962.1217
N21.42961.1530
O32.12171.1530

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 110.019
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PM6 Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.226      
2 N 0.320      
3 O -0.094      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.026 0.496 0.000 1.140
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.265 1.037 0.000
y 1.037 1.616 0.000
z 0.000 0.000 0.319


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000