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

using model chemistry: HF/cc-pVDZ

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 HF/cc-pVDZ
 hartrees
Energy at 0K-163.262613
Energy at 298.15K-163.263863
HF Energy-163.262613
Nuclear repulsion energy55.952272
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 HF/cc-pVDZ
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 1504 1366 0.00      
2 Σu 1704 1547 636.92      
3 Πu 681 618 14.56      
3 Πu 533 484 17.98      

Unscaled Zero Point Vibrational Energy (zpe) 2210.9 cm-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 2007.5 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 HF/cc-pVDZ
B
0.44844

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

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 1.159
N3 0.000 0.000 -1.159

Atom - Atom Distances (Å)
  N1 N2 N3
N11.15861.1586
N21.15862.3171
N31.15862.3171

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 HF/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.303      
2 N -0.152      
3 N -0.152      


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 -14.732 0.000 0.000
y 0.000 -16.223 0.000
z 0.000 0.000 -20.419
Traceless
 xyz
x 3.590 0.000 0.000
y 0.000 1.352 0.000
z 0.000 0.000 -4.942
Polar
3z2-r2-9.884
x2-y21.492
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.351 0.000 0.000
y 0.000 1.078 0.000
z 0.000 0.000 4.914


<r2> (average value of r2) Å2
<r2> 29.488
(<r2>)1/2 5.430