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

using model chemistry: HSEh1PBE/6-31G**

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 HSEh1PBE/6-31G**
 hartrees
Energy at 0K-304.539631
Energy at 298.15K-304.541332
HF Energy-304.539631
Nuclear repulsion energy119.164479
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 HSEh1PBE/6-31G**
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' 1826 1742 177.86      
2 A' 980 935 17.68      
3 A' 856 817 70.87      
4 A' 545 520 82.21      
5 A' 288 275 0.62      
6 A" 442 422 0.24      

Unscaled Zero Point Vibrational Energy (zpe) 2468.3 cm-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 2355.5 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 HSEh1PBE/6-31G**
ABC
0.75122 0.25128 0.18830

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.309 0.332 0.000
O2 0.000 0.888 0.000
N3 -0.975 -0.078 0.000
O4 -0.619 -1.193 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.42232.32022.4582
O21.42231.37312.1717
N32.32021.37311.1698
O42.45822.17171.1698

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 112.188 O2 N3 O4 117.075
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.133      
2 O -0.005      
3 N 0.346      
4 O -0.207      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.360 0.211 0.000 0.417
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.619 -0.311 0.000
y -0.311 -21.389 0.000
z 0.000 0.000 -19.327
Traceless
 xyz
x -0.261 -0.311 0.000
y -0.311 -1.416 0.000
z 0.000 0.000 1.677
Polar
3z2-r23.354
x2-y20.770
xy-0.311
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.264 0.529 0.000
y 0.529 3.109 0.000
z 0.000 0.000 1.287


<r2> (average value of r2) Å2
<r2> 56.642
(<r2>)1/2 7.526