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

using model chemistry: PBE1PBE/6-311G*

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 PBE1PBE/6-311G*
 hartrees
Energy at 0K-304.595326
Energy at 298.15K-304.596927
HF Energy-304.595326
Nuclear repulsion energy119.121786
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 PBE1PBE/6-311G*
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' 1825 1749 205.96      
2 A' 959 919 7.63      
3 A' 832 798 103.22      
4 A' 460 440 73.82      
5 A' 258 247 2.89      
6 A" 454 435 0.25      

Unscaled Zero Point Vibrational Energy (zpe) 2394.0 cm-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 2294.6 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 PBE1PBE/6-311G*
ABC
0.76844 0.24588 0.18628

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.325 0.342 0.000
O2 0.000 0.878 0.000
N3 -0.970 -0.080 0.000
O4 -0.642 -1.193 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.42952.33382.4954
O21.42951.36282.1676
N32.33381.36281.1600
O42.49542.16761.1600

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 113.369 O2 N3 O4 118.227
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.132      
2 O 0.004      
3 N 0.276      
4 O -0.147      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.579 0.125 0.000 0.592
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.242 -0.324 0.000
y -0.324 -21.834 0.000
z 0.000 0.000 -19.445
Traceless
 xyz
x -0.603 -0.324 0.000
y -0.324 -1.491 0.000
z 0.000 0.000 2.093
Polar
3z2-r24.186
x2-y20.592
xy-0.324
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.349 0.553 0.000
y 0.553 3.076 0.000
z 0.000 0.000 1.111


<r2> (average value of r2) Å2
<r2> 57.350
(<r2>)1/2 7.573