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

using model chemistry: B3LYPultrafine/6-311G*

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 B3LYPultrafine/6-311G*
 hartrees
Energy at 0K-164.181173
Energy at 298.15K-164.182335
HF Energy-164.181173
Nuclear repulsion energy55.033307
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 B3LYPultrafine/6-311G*
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 1374 1328 0.00      
2 Σu 1722 1664 207.89      
3 Πu 591 571 5.36      
3 Πu 491 474 12.37      

Unscaled Zero Point Vibrational Energy (zpe) 2088.7 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 2018.4 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 B3LYPultrafine/6-311G*
B
0.43383

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/6-311G*

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 1.178
N3 0.000 0.000 -1.178

Atom - Atom Distances (Å)
  N1 N2 N3
N11.17791.1779
N21.17792.3558
N31.17792.3558

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 B3LYPultrafine/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.246      
2 N -0.123      
3 N -0.123      


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 -16.164 0.000 0.000
y 0.000 -14.783 0.000
z 0.000 0.000 -20.131
Traceless
 xyz
x 1.293 0.000 0.000
y 0.000 3.364 0.000
z 0.000 0.000 -4.657
Polar
3z2-r2-9.314
x2-y2-1.381
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.206 0.000 0.000
y 0.000 1.414 0.000
z 0.000 0.000 4.970


<r2> (average value of r2) Å2
<r2> 30.059
(<r2>)1/2 5.483