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

using model chemistry: MP2=FULL/6-31+G**

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 MP2=FULL/6-31+G**
 hartrees
Energy at 0K-163.708533
Energy at 298.15K-163.709736
HF Energy-163.247435
Nuclear repulsion energy54.742098
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 MP2=FULL/6-31+G**
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 2600 2442 0.00      
2 Σu 6326 5942 0.00      
3 Πu 574 539 0.75      
3 Πu 537 504 6.75      

Unscaled Zero Point Vibrational Energy (zpe) 5018.2 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 4713.1 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 MP2=FULL/6-31+G**
B
0.42925

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

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 1.184
N3 0.000 0.000 -1.184

Atom - Atom Distances (Å)
  N1 N2 N3
N11.18421.1842
N21.18422.3684
N31.18422.3684

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