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

using model chemistry: wB97X-D/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at wB97X-D/aug-cc-pVDZ
 hartrees
Energy at 0K-229.676245
Energy at 298.15K 
HF Energy-229.676245
Nuclear repulsion energy66.023014
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 wB97X-D/aug-cc-pVDZ
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' 1976 1892 251.43 8.66 0.20 0.33
2 A' 809 775 202.83 3.50 0.43 0.60
3 A' 553 530 145.30 10.55 0.35 0.52

Unscaled Zero Point Vibrational Energy (zpe) 1669.3 cm-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 1598.1 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 wB97X-D/aug-cc-pVDZ
ABC
3.19741 0.40325 0.35809

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -0.951 -0.595 0.000
N2 0.000 0.558 0.000
O3 1.070 0.181 0.000

Atom - Atom Distances (Å)
  F1 N2 O3
F11.49482.1646
N21.49481.1346
O32.16461.1346

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 110.065
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.378      
2 N 0.567      
3 O -0.189      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.181 0.962 0.000 1.524
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.607 -0.367 0.000
y -0.367 -15.990 0.000
z 0.000 0.000 -14.488
Traceless
 xyz
x -1.368 -0.367 0.000
y -0.367 -0.442 0.000
z 0.000 0.000 1.810
Polar
3z2-r23.620
x2-y2-0.617
xy-0.367
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.261 0.577 0.000
y 0.577 2.304 0.000
z 0.000 0.000 1.627


<r2> (average value of r2) Å2
<r2> 32.728
(<r2>)1/2 5.721