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

using model chemistry: LSDA/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at LSDA/6-311G**
 hartrees
Energy at 0K-253.149283
Energy at 298.15K-253.150214
HF Energy-253.149283
Nuclear repulsion energy69.901251
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 LSDA/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 A1 1111 1098 64.39      
2 A1 577 570 1.25      
3 B2 950 939 256.04      

Unscaled Zero Point Vibrational Energy (zpe) 1319.0 cm-1
Scaled (by 0.9877) Zero Point Vibrational Energy (zpe) 1302.8 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 LSDA/6-311G**
ABC
2.38658 0.39760 0.34082

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.598
F2 0.000 1.056 -0.233
F3 0.000 -1.056 -0.233

Atom - Atom Distances (Å)
  N1 F2 F3
N11.34391.3439
F21.34392.1127
F31.34392.1127

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 103.627
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.220      
2 F -0.110      
3 F -0.110      


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 -0.118 0.118
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.702 0.000 0.000
y 0.000 -15.363 0.000
z 0.000 0.000 -15.480
Traceless
 xyz
x 0.719 0.000 0.000
y 0.000 -0.272 0.000
z 0.000 0.000 -0.447
Polar
3z2-r2-0.893
x2-y20.661
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.868 0.000 0.000
y 0.000 2.222 0.000
z 0.000 0.000 1.363


<r2> (average value of r2) Å2
<r2> 33.047
(<r2>)1/2 5.749