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

using model chemistry: LSDA/6-311+G(3df,2p)

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 LSDA/6-311+G(3df,2p)
 hartrees
Energy at 0K-163.309388
Energy at 298.15K-163.310577
HF Energy-163.309388
Nuclear repulsion energy55.241060
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 LSDA/6-311+G(3df,2p)
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 1375 1375 0.00      
2 Σu 1863 1863 143.64      
3 Πu 610 610 2.19      
3 Πu 504 504 12.07      

Unscaled Zero Point Vibrational Energy (zpe) 2175.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2175.9 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 LSDA/6-311+G(3df,2p)
B
0.43711

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-311+G(3df,2p)

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 1.173
N3 0.000 0.000 -1.173

Atom - Atom Distances (Å)
  N1 N2 N3
N11.17351.1735
N21.17352.3470
N31.17352.3470

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 LSDA/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.734      
2 N -0.367      
3 N -0.367      


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 -16.469 0.000 0.000
y 0.000 -15.110 0.000
z 0.000 0.000 -20.147
Traceless
 xyz
x 1.159 0.000 0.000
y 0.000 3.198 0.000
z 0.000 0.000 -4.357
Polar
3z2-r2-8.715
x2-y2-1.359
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.209 0.000 0.000
y 0.000 2.245 0.000
z 0.000 0.000 5.512


<r2> (average value of r2) Å2
<r2> 30.048
(<r2>)1/2 5.482