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

using model chemistry: wB97X-D/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at wB97X-D/cc-pVTZ
 hartrees
Energy at 0K-254.293533
Energy at 298.15K-254.294490
HF Energy-254.293533
Nuclear repulsion energy70.155297
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 wB97X-D/cc-pVTZ
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 1142 1092 69.90      
2 A1 598 572 0.89      
3 B2 990 947 279.75      

Unscaled Zero Point Vibrational Energy (zpe) 1364.9 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 1304.9 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 wB97X-D/cc-pVTZ
ABC
2.40358 0.40052 0.34331

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.585
F2 0.000 1.057 -0.228
F3 0.000 -1.057 -0.228

Atom - Atom Distances (Å)
  N1 F2 F3
N11.33371.3337
F21.33372.1149
F31.33372.1149

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 104.913
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.201      
2 F -0.100      
3 F -0.100      


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 0.032 0.032
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.524 0.000 0.000
y 0.000 -15.262 0.000
z 0.000 0.000 -15.257
Traceless
 xyz
x 0.736 0.000 0.000
y 0.000 -0.372 0.000
z 0.000 0.000 -0.364
Polar
3z2-r2-0.729
x2-y20.738
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.106 0.000 0.000
y 0.000 2.345 0.000
z 0.000 0.000 1.559


<r2> (average value of r2) Å2
<r2> 32.771
(<r2>)1/2 5.725