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

using model chemistry: CCSD(T)/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 CCSD(T)/6-31G**
 hartrees
Energy at 0K-163.730481
Energy at 298.15K-163.731613
HF Energy-163.240295
Nuclear repulsion energy54.156971
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 CCSD(T)/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 1331 1263        
2 Σu 1703 1616        
3 Πu 566 537        
3 Πu 479 455        

Unscaled Zero Point Vibrational Energy (zpe) 2040.1 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 1935.0 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 CCSD(T)/6-31G**
B
0.42031

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/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 1.197
N3 0.000 0.000 -1.197

Atom - Atom Distances (Å)
  N1 N2 N3
N11.19671.1967
N21.19672.3934
N31.19672.3934

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