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

using model chemistry: wB97X-D/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 wB97X-D/6-31G(2df,p)
 hartrees
Energy at 0K-229.646962
Energy at 298.15K 
HF Energy-229.646962
Nuclear repulsion energy66.901435
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/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' 1934 1934 184.64 8.30 0.21 0.34
2 A' 867 867 189.73 3.33 0.37 0.54
3 A' 608 608 96.48 7.32 0.36 0.53

Unscaled Zero Point Vibrational Energy (zpe) 1704.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1704.6 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 wB97X-D/6-31G(2df,p)
ABC
3.27620 0.41776 0.37051

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -0.949 -0.549 0.000
N2 0.000 0.543 0.000
O3 1.068 0.142 0.000

Atom - Atom Distances (Å)
  F1 N2 O3
F11.44692.1319
N21.44691.1403
O32.13191.1403

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 110.417
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.223      
2 N 0.285      
3 O -0.063      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.674 0.518 0.000 0.850
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.921 -0.184 0.000
y -0.184 -15.378 0.000
z 0.000 0.000 -13.951
Traceless
 xyz
x -1.256 -0.184 0.000
y -0.184 -0.442 0.000
z 0.000 0.000 1.698
Polar
3z2-r23.397
x2-y2-0.543
xy-0.184
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.765 0.403 0.000
y 0.403 1.771 0.000
z 0.000 0.000 1.312


<r2> (average value of r2) Å2
<r2> 31.585
(<r2>)1/2 5.620