return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: TPSSh/cc-pVQZ

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 TPSSh/cc-pVQZ
 hartrees
Energy at 0K-164.220812
Energy at 298.15K-164.221994
HF Energy-164.220812
Nuclear repulsion energy55.057170
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 TPSSh/cc-pVQZ
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 1357 1357 0.00      
2 Σu 1699 1699 190.44      
3 Πu 609 609 2.61      
3 Πu 500 500 10.85      

Unscaled Zero Point Vibrational Energy (zpe) 2082.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2082.3 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 TPSSh/cc-pVQZ
B
0.43421

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/cc-pVQZ

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 1.177
N3 0.000 0.000 -1.177

Atom - Atom Distances (Å)
  N1 N2 N3
N11.17741.1774
N21.17742.3548
N31.17742.3548

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 TPSSh/cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.049      
2 N -0.025      
3 N -0.025      


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


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.970 0.000 0.000
y 0.000 1.875 0.000
z 0.000 0.000 5.301


<r2> (average value of r2) Å2
<r2> 30.013
(<r2>)1/2 5.478