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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-304.436118
Energy at 298.15K-304.437305
HF Energy-304.436118
Nuclear repulsion energy114.110322
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' 1695 1621 185.54      
2 A' 892 854 14.31      
3 A' 788 754 43.77      
4 A' 295 282 50.69      
5 A' 152 145 19.15      
6 A" 395 378 0.39      

Unscaled Zero Point Vibrational Energy (zpe) 2108.2 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 2016.7 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
0.71147 0.22365 0.17016

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 1.388 0.362 0.000
O2 0.000 0.923 0.000
N3 -1.019 -0.105 0.000
O4 -0.670 -1.238 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.49672.45162.6070
O21.49671.44722.2625
N32.45161.44721.1856
O42.60702.26251.1856

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 112.756 O2 N3 O4 118.148
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 -0.132      
2 O -0.056      
3 N 0.367      
4 O -0.179      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.795 -0.197 0.000 0.819
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.527 -0.283 0.000
y -0.283 -22.553 0.000
z 0.000 0.000 -19.652
Traceless
 xyz
x -0.425 -0.283 0.000
y -0.283 -1.963 0.000
z 0.000 0.000 2.388
Polar
3z2-r24.777
x2-y21.025
xy-0.283
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.543 0.670 0.000
y 0.670 3.209 0.000
z 0.000 0.000 0.869


<r2> (average value of r2) Å2
<r2> 61.797
(<r2>)1/2 7.861