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All results from a given calculation for FONO (Nitrosyl hypofluorite)

using model chemistry: wB97X-D/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS cis 1A'
Energy calculated at wB97X-D/SDD
 hartrees
Energy at 0K-304.706025
Energy at 298.15K-304.707476
HF Energy-304.706025
Nuclear repulsion energy113.883242
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/SDD
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' 1664 1664 202.87      
2 A' 919 919 19.57      
3 A' 785 785 47.24      
4 A' 439 439 100.41      
5 A' 243 243 0.12      
6 A" 372 372 0.36      

Unscaled Zero Point Vibrational Energy (zpe) 2211.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2211.3 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 wB97X-D/SDD
ABC
0.71164 0.22304 0.16981

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.376 0.383 0.000
O2 0.000 0.925 0.000
N3 -1.025 -0.116 0.000
O4 -0.651 -1.255 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.47872.45232.6064
O21.47871.46052.2746
N32.45231.46051.1986
O42.60642.27461.1986

picture of Nitrosyl hypofluorite state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 O2 N3 113.094 O2 N3 O4 117.267
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.140      
2 O -0.020      
3 N 0.250      
4 O -0.090      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.922 -0.186 0.000 0.941
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.752 -0.319 0.000
y -0.319 -22.740 0.000
z 0.000 0.000 -19.630
Traceless
 xyz
x -0.567 -0.319 0.000
y -0.319 -2.049 0.000
z 0.000 0.000 2.615
Polar
3z2-r25.231
x2-y20.988
xy-0.319
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.662 0.668 0.000
y 0.668 3.437 0.000
z 0.000 0.000 0.908


<r2> (average value of r2) Å2
<r2> 61.988
(<r2>)1/2 7.873