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

using model chemistry: QCISD(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 QCISD(T)/6-31G*
 hartrees
Energy at 0K-163.732226
Energy at 298.15K-163.733345
HF Energy-163.239866
Nuclear repulsion energy54.088384
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 QCISD(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 1316 1263        
2 Σu 1694 1625        
3 Πu 562 540        
3 Πu 472 453        

Unscaled Zero Point Vibrational Energy (zpe) 2022.4 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 1940.1 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 QCISD(T)/6-31G*
B
0.41925

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(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 1.198
N3 0.000 0.000 -1.198

Atom - Atom Distances (Å)
  N1 N2 N3
N11.19821.1982
N21.19822.3964
N31.19822.3964

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