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All results from a given calculation for NF2 (Difluoroamino radical)

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 C2V 2B1
Energy calculated at mPW1PW91/6-31G**
 hartrees
Energy at 0K-254.201025
Energy at 298.15K-254.201979
HF Energy-254.201025
Nuclear repulsion energy69.875365
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
4/u)
Dep P Dep U
1 A1 1161 1105 60.86      
2 A1 587 558 1.25      
3 B2 1032 982 238.03      

Unscaled Zero Point Vibrational Energy (zpe) 1390.0 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 1322.6 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 mPW1PW91/6-31G**
ABC
2.37240 0.39808 0.34088

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.600
F2 0.000 1.056 -0.233
F3 0.000 -1.056 -0.233

Atom - Atom Distances (Å)
  N1 F2 F3
N11.34501.3450
F21.34502.1114
F31.34502.1114

picture of Difluoroamino radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 N1 F3 103.427
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.372      
2 F -0.186      
3 F -0.186      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -0.031 0.031
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.280 0.000 0.000
y 0.000 -14.870 0.000
z 0.000 0.000 -14.986
Traceless
 xyz
x 0.648 0.000 0.000
y 0.000 -0.237 0.000
z 0.000 0.000 -0.411
Polar
3z2-r2-0.822
x2-y20.590
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.995 0.000 0.000
y 0.000 2.166 0.000
z 0.000 0.000 1.403


<r2> (average value of r2) Å2
<r2> 32.750
(<r2>)1/2 5.723