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

using model chemistry: mPW1PW91/6-31G*

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 mPW1PW91/6-31G*
 hartrees
Energy at 0K-164.092632
Energy at 298.15K-164.093806
HF Energy-164.092632
Nuclear repulsion energy54.995360
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 mPW1PW91/6-31G*
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 1412 1339 0.00      
2 Σu 1790 1697 210.65      
3 Πu 607 575 6.70      
3 Πu 497 472 13.64      

Unscaled Zero Point Vibrational Energy (zpe) 2153.1 cm-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 2041.8 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 mPW1PW91/6-31G*
B
0.43323

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G*

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 1.179
N3 0.000 0.000 -1.179

Atom - Atom Distances (Å)
  N1 N2 N3
N11.17871.1787
N21.17872.3574
N31.17872.3574

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 mPW1PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.388      
2 N -0.194      
3 N -0.194      


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 -14.741 0.000 0.000
y 0.000 -16.093 0.000
z 0.000 0.000 -19.757
Traceless
 xyz
x 3.184 0.000 0.000
y 0.000 1.157 0.000
z 0.000 0.000 -4.340
Polar
3z2-r2-8.681
x2-y21.352
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.421 0.000 0.000
y 0.000 1.219 0.000
z 0.000 0.000 4.841


<r2> (average value of r2) Å2
<r2> 29.984
(<r2>)1/2 5.476