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

using model chemistry: ROHF/6-31G(2df,p)

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 ROHF/6-31G(2df,p)
 hartrees
Energy at 0K-163.239685
Energy at 298.15K 
HF Energy-163.239685
Nuclear repulsion energy56.641959
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 ROHF/6-31G(2df,p)
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 1580 1580 0.00      
2 Σu 2564i 2564i 1972.75      
3 Πu 731 731 11.85      
3 Πu 595 595 12.87      

Unscaled Zero Point Vibrational Energy (zpe) 171.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 171.0 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 ROHF/6-31G(2df,p)
B
0.45956

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROHF/6-31G(2df,p)

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 1.144
N3 0.000 0.000 -1.144

Atom - Atom Distances (Å)
  N1 N2 N3
N11.14451.1445
N21.14452.2889
N31.14452.2889

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 ROHF/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N 0.449      
2 N -0.224      
3 N -0.224      


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 -14.859 0.000 0.000
y 0.000 -16.218 0.000
z 0.000 0.000 -19.880
Traceless
 xyz
x 3.190 0.000 0.000
y 0.000 1.151 0.000
z 0.000 0.000 -4.341
Polar
3z2-r2-8.683
x2-y21.360
xy0.000
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 28.947
(<r2>)1/2 5.380