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

using model chemistry: B1B95/TZVP

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 B1B95/TZVP
 hartrees
Energy at 0K-164.136922
Energy at 298.15K-164.138080
HF Energy-164.136922
Nuclear repulsion energy55.482864
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 B1B95/TZVP
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 1413 1352 0.00      
2 Σu 1763 1687 269.77      
3 Πu 573 548 5.84      
3 Πu 491 470 14.37      

Unscaled Zero Point Vibrational Energy (zpe) 2119.7 cm-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 2028.4 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 B1B95/TZVP
B
0.44095

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/TZVP

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 1.168
N3 0.000 0.000 -1.168

Atom - Atom Distances (Å)
  N1 N2 N3
N11.16841.1684
N21.16842.3367
N31.16842.3367

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 B1B95/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.522      
2 N -0.261      
3 N -0.261      


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 -16.232 0.000 0.000
y 0.000 -14.804 0.000
z 0.000 0.000 -20.393
Traceless
 xyz
x 1.367 0.000 0.000
y 0.000 3.508 0.000
z 0.000 0.000 -4.875
Polar
3z2-r2-9.751
x2-y2-1.428
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.489 0.000 0.000
y 0.000 1.617 0.000
z 0.000 0.000 5.352


<r2> (average value of r2) Å2
<r2> 29.818
(<r2>)1/2 5.461