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

using model chemistry: CCD/cc-pCVTZ

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/cc-pCVTZ
 hartrees
Energy at 0K-163.850329
Energy at 298.15K-163.851582
HF Energy-163.308495
Nuclear repulsion energy55.655946
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/cc-pCVTZ
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 1459 1459 0.00      
2 Σu 1585 1585 588.28      
3 Πu 648 648 4.50      
3 Πu 560 560 10.95      

Unscaled Zero Point Vibrational Energy (zpe) 2126.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2126.0 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 CCD/cc-pCVTZ
B
0.44370

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

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 1.165
N3 0.000 0.000 -1.165

Atom - Atom Distances (Å)
  N1 N2 N3
N11.16471.1647
N21.16472.3295
N31.16472.3295

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