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

using model chemistry: CCD/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 CCD/6-31G*
 hartrees
Energy at 0K-163.693157
Energy at 298.15K-163.694367
HF Energy-163.244109
Nuclear repulsion energy54.949322
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 CCD/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 1479 1400 0.00      
2 Σu 2533 2397 89094.84      
3 Πu 614 581 5.55      
3 Πu 533 505 10.70      

Unscaled Zero Point Vibrational Energy (zpe) 2579.6 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 2441.6 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 CCD/6-31G*
B
0.43251

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/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 1.180
N3 0.000 0.000 -1.180

Atom - Atom Distances (Å)
  N1 N2 N3
N11.17971.1797
N21.17972.3594
N31.17972.3594

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