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

using model chemistry: B3LYP/CEP-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 B3LYP/CEP-31G*
 hartrees
Energy at 0K-58.131939
Energy at 298.15K-58.132849
HF Energy-58.131939
Nuclear repulsion energy39.007861
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 B3LYP/CEP-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 1100 1062 68.90      
2 A1 553 534 1.14      
3 B2 967 934 267.32      

Unscaled Zero Point Vibrational Energy (zpe) 1309.7 cm-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 1264.8 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 B3LYP/CEP-31G*
ABC
2.26578 0.38261 0.32733

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.628
F2 0.000 1.077 -0.224
F3 0.000 -1.077 -0.224

Atom - Atom Distances (Å)
  N1 F2 F3
N11.37361.3736
F21.37362.1537
F31.37362.1537

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 103.250
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.193      
2 F -0.097      
3 F -0.097      


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 0.170 0.170
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.570 0.000 0.000
y 0.000 -15.484 0.000
z 0.000 0.000 -15.198
Traceless
 xyz
x 0.771 0.000 0.000
y 0.000 -0.599 0.000
z 0.000 0.000 -0.171
Polar
3z2-r2-0.343
x2-y20.913
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.965 0.000 0.000
y 0.000 2.416 0.000
z 0.000 0.000 1.539


<r2> (average value of r2) Å2
<r2> 28.334
(<r2>)1/2 5.323