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

using model chemistry: ROHF/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 2B1
Energy calculated at ROHF/6-31+G**
 hartrees
Energy at 0K-253.166028
Energy at 298.15K-253.167046
HF Energy-253.166028
Nuclear repulsion energy71.311822
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 ROHF/6-31+G**
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 1252 1072 88.41      
2 A1 653 559 2.97      
3 B2 1168 1000 292.67      

Unscaled Zero Point Vibrational Energy (zpe) 1536.3 cm-1
Scaled (by 0.8559) Zero Point Vibrational Energy (zpe) 1315.0 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 ROHF/6-31+G**
ABC
2.46398 0.41505 0.35522

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.589
F2 0.000 1.034 -0.229
F3 0.000 -1.034 -0.229

Atom - Atom Distances (Å)
  N1 F2 F3
N11.31821.3182
F21.31822.0678
F31.31822.0678

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 103.319
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.380      
2 F -0.190      
3 F -0.190      


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 0.343 0.343
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.492 0.000 0.000
y 0.000 -15.939 0.001
z 0.000 0.001 -15.513
Traceless
 xyz
x 1.234 0.000 0.000
y 0.000 -0.936 0.001
z 0.000 0.001 -0.298
Polar
3z2-r2-0.595
x2-y21.446
xy0.000
xz0.000
yz0.001


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


<r2> (average value of r2) Å2
<r2> 32.176
(<r2>)1/2 5.672