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All results from a given calculation for N3 (azide radical)

using model chemistry: wB97X-D/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 2Πg
Energy calculated at wB97X-D/6-31G**
 hartrees
Energy at 0K-164.073806
Energy at 298.15K-164.074976
HF Energy-164.073806
Nuclear repulsion energy 
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/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 Σg 1412 1412 0.00      
2 Σu 1743 1743 234.05      
3 Πu 603 603 7.53      
3 Πu 491 491 13.81      

Unscaled Zero Point Vibrational Energy (zpe) 2124.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2124.7 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/6-31G**
B
0.43331

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G**

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.000
N2 0.000 0.000 1.179
N3 0.000 0.000 -1.179

Atom - Atom Distances (Å)
  N1 N2 N3
N11.17861.1786
N21.17862.3572
N31.17862.3572

picture of azide radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 N1 N3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.405      
2 N -0.203      
3 N -0.203      


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 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.759 0.000 0.000
y 0.000 -16.109 0.000
z 0.000 0.000 -19.828
Traceless
 xyz
x 3.209 0.000 0.000
y 0.000 1.185 0.000
z 0.000 0.000 -4.394
Polar
3z2-r2-8.789
x2-y21.349
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.420 0.000 0.000
y 0.000 1.214 0.000
z 0.000 0.000 4.890


<r2> (average value of r2) Å2
<r2> 30.002
(<r2>)1/2 5.477