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

using model chemistry: mPW1PW91/6-31G**

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 mPW1PW91/6-31G**
 hartrees
Energy at 0K-304.737641
Energy at 298.15K-304.739349
HF Energy-304.737641
Nuclear repulsion energy119.145787
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 mPW1PW91/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 1828 1739 178.54      
2 A' 986 939 18.24      
3 A' 859 817 66.58      
4 A' 551 524 88.87      
5 A' 292 278 0.41      
6 A" 437 416 0.26      

Unscaled Zero Point Vibrational Energy (zpe) 2476.4 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 2356.3 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 mPW1PW91/6-31G**
ABC
0.75239 0.25100 0.18821

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.307 0.336 0.000
O2 0.000 0.890 0.000
N3 -0.976 -0.083 0.000
O4 -0.616 -1.195 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.41902.32112.4576
O21.41901.37832.1738
N32.32111.37831.1691
O42.45762.17381.1691

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 112.146 O2 N3 O4 116.925
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.134      
2 O -0.007      
3 N 0.348      
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
  -0.371 0.188 0.000 0.416
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.580 -0.300 0.000
y -0.300 -21.368 0.000
z 0.000 0.000 -19.306
Traceless
 xyz
x -0.243 -0.300 0.000
y -0.300 -1.425 0.000
z 0.000 0.000 1.668
Polar
3z2-r23.337
x2-y20.788
xy-0.300
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.244 0.527 0.000
y 0.527 3.113 0.000
z 0.000 0.000 1.287


<r2> (average value of r2) Å2
<r2> 56.647
(<r2>)1/2 7.526