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

using model chemistry: B2PLYP/aug-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 B2PLYP/aug-cc-pVTZ
 hartrees
Energy at 0K-229.680668
Energy at 298.15K 
HF Energy-229.440202
Nuclear repulsion energy64.981828
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 B2PLYP/aug-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' 1903 1829 250.60 8.42 0.19 0.31
2 A' 756 727 171.68 3.85 0.31 0.48
3 A' 501 481 133.16 12.74 0.29 0.45

Unscaled Zero Point Vibrational Energy (zpe) 1579.9 cm-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 1518.3 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 B2PLYP/aug-cc-pVTZ
ABC
3.15935 0.38437 0.34268

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -0.956 -0.647 0.000
N2 0.000 0.572 0.000
O3 1.075 0.227 0.000

Atom - Atom Distances (Å)
  F1 N2 O3
F11.54922.2113
N21.54921.1296
O32.21131.1296

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 110.289
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.320      
2 N 0.381      
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
  1.570 1.227 0.000 1.993
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.730 -0.479 0.001
y -0.479 -16.142 -0.001
z 0.001 -0.001 -14.633
Traceless
 xyz
x -1.343 -0.479 0.001
y -0.479 -0.461 -0.001
z 0.001 -0.001 1.803
Polar
3z2-r23.607
x2-y2-0.588
xy-0.479
xz0.001
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.457 0.734 -0.000
y 0.734 2.540 0.000
z -0.000 0.000 1.742


<r2> (average value of r2) Å2
<r2> 33.838
(<r2>)1/2 5.817