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

using model chemistry: M06-2X/6-31G(2df,p)

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 M06-2X/6-31G(2df,p)
 hartrees
Energy at 0K-304.719514
Energy at 298.15K-304.721375
HF Energy-304.719514
Nuclear repulsion energy120.577460
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 M06-2X/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' 1866 1777 163.25      
2 A' 1088 1036 12.33      
3 A' 891 849 43.49      
4 A' 657 625 148.43      
5 A' 361 344 0.49      
6 A" 416 397 0.22      

Unscaled Zero Point Vibrational Energy (zpe) 2639.6 cm-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 2513.9 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 M06-2X/6-31G(2df,p)
ABC
0.75976 0.26121 0.19438

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.266 0.340 0.000
O2 0.000 0.897 0.000
N3 -0.976 -0.105 0.000
O4 -0.570 -1.187 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.38322.28532.3881
O21.38321.39872.1613
N32.28531.39871.1561
O42.38812.16131.1561

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 110.467 O2 N3 O4 115.218
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.159      
2 O -0.025      
3 N 0.346      
4 O -0.162      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.359 0.060 0.000 0.364
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.490 -0.170 0.000
y -0.170 -21.182 0.000
z 0.000 0.000 -19.326
Traceless
 xyz
x -0.236 -0.170 0.000
y -0.170 -1.274 0.000
z 0.000 0.000 1.510
Polar
3z2-r23.020
x2-y20.692
xy-0.170
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.201 0.447 0.000
y 0.447 3.185 0.000
z 0.000 0.000 1.627


<r2> (average value of r2) Å2
<r2> 55.222
(<r2>)1/2 7.431