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

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/6-31G*
 hartrees
Energy at 0K-304.817814
Energy at 298.15K-304.819368
HF Energy-304.817814
Nuclear repulsion energy117.630069
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 B3LYPultrafine/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' 1792 1717 178.97      
2 A' 956 916 15.34      
3 A' 830 795 61.28      
4 A' 440 422 89.46      
5 A' 270 258 1.27      
6 A" 417 399 0.25      

Unscaled Zero Point Vibrational Energy (zpe) 2352.5 cm-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 2253.7 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 B3LYPultrafine/6-31G*
ABC
0.73705 0.24370 0.18314

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.323 0.346 0.000
O2 0.000 0.905 0.000
N3 -0.994 -0.098 0.000
O4 -0.619 -1.208 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.43632.35952.4872
O21.43631.41212.2016
N32.35951.41211.1719
O42.48722.20161.1719

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 111.860 O2 N3 O4 116.559
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.133      
2 O -0.015      
3 N 0.332      
4 O -0.185      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.471 0.060 0.000 0.475
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.556 -0.256 0.000
y -0.256 -21.332 0.000
z 0.000 0.000 -19.347
Traceless
 xyz
x -0.217 -0.256 0.000
y -0.256 -1.380 0.000
z 0.000 0.000 1.597
Polar
3z2-r23.194
x2-y20.776
xy-0.256
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.326 0.571 0.000
y 0.571 3.176 0.000
z 0.000 0.000 1.280


<r2> (average value of r2) Å2
<r2> 57.857
(<r2>)1/2 7.606