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

using model chemistry: ROHF/3-21G*

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 ROHF/3-21G*
 hartrees
Energy at 0K-162.265761
Energy at 298.15K 
HF Energy-162.265761
Nuclear repulsion energy55.522474
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/3-21G*
Rotational Constants (cm-1) from geometry optimized at ROHF/3-21G*
B
0.44158

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROHF/3-21G*

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 1.168
N3 0.000 0.000 -1.168

Atom - Atom Distances (Å)
  N1 N2 N3
N11.16751.1675
N21.16752.3351
N31.16752.3351

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 ROHF/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.081      
2 N 0.041      
3 N 0.041      


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 -14.946 0.000 0.000
y 0.000 -16.289 0.000
z 0.000 0.000 -20.569
Traceless
 xyz
x 3.483 0.000 0.000
y 0.000 1.469 0.000
z 0.000 0.000 -4.952
Polar
3z2-r2-9.904
x2-y21.343
xy0.000
xz0.000
yz0.000


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> 29.869
(<r2>)1/2 5.465