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

using model chemistry: B97D3/6-31G**

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 B97D3/6-31G**
 hartrees
Energy at 0K-164.047153
Energy at 298.15K-164.048280
HF Energy-164.047153
Nuclear repulsion energy54.391927
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 B97D3/6-31G**
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 1335 1335 0.00      
2 Σu 1771 1771 116.38      
3 Πu 572 572 4.54      
3 Πu 466 466 11.97      

Unscaled Zero Point Vibrational Energy (zpe) 2072.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2072.1 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 B97D3/6-31G**
B
0.42378

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G**

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 1.192
N3 0.000 0.000 -1.192

Atom - Atom Distances (Å)
  N1 N2 N3
N11.19181.1918
N21.19182.3836
N31.19182.3836

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 B97D3/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.379      
2 N -0.190      
3 N -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 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.032 0.000 0.000
y 0.000 -14.703 0.000
z 0.000 0.000 -19.557
Traceless
 xyz
x 1.098 0.000 0.000
y 0.000 3.091 0.000
z 0.000 0.000 -4.190
Polar
3z2-r2-8.380
x2-y2-1.329
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.243 0.000 0.000
y 0.000 1.429 0.000
z 0.000 0.000 4.914


<r2> (average value of r2) Å2
<r2> 30.356
(<r2>)1/2 5.510