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

using model chemistry: CCSD(T)=FULL/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 CCSD(T)=FULL/cc-pCVTZ
 hartrees
Energy at 0K-164.051734
Energy at 298.15K-164.052921
HF Energy-163.305880
Nuclear repulsion energy54.952558
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)=FULL/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 1371 1324        
2 Σu 1704 1647        
3 Πu 602 581        
3 Πu 506 489        

Unscaled Zero Point Vibrational Energy (zpe) 2091.3 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 2020.8 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)=FULL/cc-pCVTZ
B
0.43237

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/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 1.180
N3 0.000 0.000 -1.180

Atom - Atom Distances (Å)
  N1 N2 N3
N11.17991.1799
N21.17992.3598
N31.17992.3598

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