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

using model chemistry: MP3=FULL/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 MP3=FULL/6-31G**
 hartrees
Energy at 0K-163.700957
Energy at 298.15K-163.702175
HF Energy-163.244455
Nuclear repulsion energy55.054819
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 MP3=FULL/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 1470 1470 0.00      
2 Σu 2020 2020 15488.97      
3 Πu 618 618 5.32      
3 Πu 539 539 10.27      

Unscaled Zero Point Vibrational Energy (zpe) 2323.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2323.9 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 MP3=FULL/6-31G**
B
0.43417

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/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 1.177
N3 0.000 0.000 -1.177

Atom - Atom Distances (Å)
  N1 N2 N3
N11.17741.1774
N21.17742.3549
N31.17742.3549

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